library_compound_name library_spectrumID library_mz cosine deltamz ppm_error matched_peaks query_scan query_mz query_charge query_rt query_filename library_name library_InChI library_SMILES library_adduct library_charge library_ionsource library_polarity library_instrument library_pathway library_superclass library_class library_InChIKey usi Luetolin CCMSLIB00011428734 287.055 0.873 0.012 41.781 7 279 287.043 0 210.262 specs_ms.mgf LEAFBOT IQPNAANSBPBGFQ-UHFFFAOYSA-N C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O M+H 1.000 ESI Positive Orbitrap Shikimates and Phenylpropanoids Flavonoids Flavones IQPNAANSBPBGFQ-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00011428734 Quercetin CCMSLIB00011428750 303.050 0.835 0.011 36.252 8 332 303.039 0 178.889 specs_ms.mgf LEAFBOT REFJWTPEDVJJIY-UHFFFAOYSA-N C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O M+H 1.000 ESI Positive Orbitrap Shikimates and Phenylpropanoids Flavonoids Flavonols REFJWTPEDVJJIY-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00011428750 """ECDYSONE, BETA""" CCMSLIB00011427929 481.316 0.749 0.004 8.306 16 897 481.312 0 180.994 specs_ms.mgf LEAFBOT """InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3""" CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O M+H 1.000 ESI Positive Orbitrap Terpenoids Steroids Ecdysteroids NKDFYOWSKOHCCO-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00011427929 NARINGIN CCMSLIB00011428087 581.186 0.748 0.001 1.680 10 1061 581.185 0 199.597 specs_ms.mgf LEAFBOT """InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3""" CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O M+H 1.000 ESI Positive Orbitrap Shikimates and Phenylpropanoids Flavonoids Flavanones DFPMSGMNTNDNHN-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00011428087 TILIROSIDE CCMSLIB00011428137 595.145 0.904 0.001 1.743 9 1093 595.144 0 209.778 specs_ms.mgf LEAFBOT """InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2""" C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O M+H 1.000 ESI Positive Orbitrap Shikimates and Phenylpropanoids Flavonoids Flavonols DVGGLGXQSFURLP-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00011428137 RUTIN TRIHYDRATE CCMSLIB00011428114 611.161 0.833 0.001 1.698 8 1125 611.160 0 175.448 specs_ms.mgf LEAFBOT """InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3""" CC1C(O)C(O)C(O)C(OCC2C(O)C(O)C(O)C(OC3=C(C4=CC(O)=C(O)C=C4)OC5=CC(O)=CC(O)=C5C3=O)O2)O1 M+H 1.000 ESI Positive Orbitrap Shikimates and Phenylpropanoids Flavonoids Flavonols IKGXIBQEEMLURG-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00011428114 """ECDYSONE, BETA""" CCMSLIB00011427932 961.625 0.876 0.007 7.299 17 1529 961.632 0 181.185 specs_ms.mgf LEAFBOT """InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3""" CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O 2M+H 1.000 ESI Positive Orbitrap Terpenoids Steroids Ecdysteroids NKDFYOWSKOHCCO-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00011427932 """MLS001333179-01!N,N-Diethyl-3-methylbenzamide134-62-3""" CCMSLIB00000086136 192.142 0.795 0.022 114.515 8 38 192.120 0 236.806 specs_ms.mgf GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE N/A CCN(CC)C(=O)c1cccc(C)c1 M+H 1.000 LC-ESI Positive qTof Alkaloids MMOXZBCLCQITDF-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000086136 MLS000859991-01!Apigenin520-36-5 CCMSLIB00000084988 271.060 0.758 0.013 47.962 8 219 271.047 0 224.453 specs_ms.mgf GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE N/A Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 M+H 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavones KZNIFHPLKGYRTM-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000084988 """MLS001204918-01!4-Amino-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-benzenesulfonamide""" CCMSLIB00000085876 285.050 0.802 0.041 143.782 6 265 285.009 0 172.572 specs_ms.mgf GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE N/A CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 M+H 1.000 LC-ESI Positive qTof Amino acids and Peptides SVYBEBLNQGDRHF-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000085876 """MLS002154016-01!Catechin-(+,-) hydrate7295-85-4""" CCMSLIB00000085750 291.088 0.762 0.013 44.662 7 287 291.075 0 154.733 specs_ms.mgf GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE N/A OC1Cc2c(O)cc(O)cc2OC1c3ccc(O)c(O)c3.O M+H 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavan-3-ols OFUMQWOJBVNKLR-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000085750 """MLS002154016-01!Catechin-(+,-) hydrate7295-85-4""" CCMSLIB00000085750 291.088 0.745 0.013 44.662 6 288 291.075 0 161.518 specs_ms.mgf GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE N/A OC1Cc2c(O)cc(O)cc2OC1c3ccc(O)c(O)c3.O M+H 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavan-3-ols OFUMQWOJBVNKLR-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000085750 MLS002695918-01!70356-09-1 CCMSLIB00000085805 311.168 0.890 0.014 45.016 8 350 311.154 0 355.120 specs_ms.mgf GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE N/A COc1ccc(cc1)C(=O)CC(=O)c2ccc(cc2)C(C)(C)C M+H 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Chalcones XNEFYCZVKIDDMS-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000085805 MLS001333174-01!BIS-(2-ETHYLHEXYL) PHTHALATE117-81-7 CCMSLIB00000086068 391.289 0.729 0.011 28.077 6 638 391.278 0 401.107 specs_ms.mgf GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE N/A CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC M+H 1.000 LC-ESI Positive qTof BJQHLKABXJIVAM-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000086068 MLS002153939-01!Vitexin3681-93-4 CCMSLIB00000084922 433.115 0.770 0.008 18.461 11 792 433.107 0 175.825 specs_ms.mgf GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE N/A OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccc(O)cc4 M+H 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavones SGEWCQFRYRRZDC-YWFAZRBLSA-N mzspec:OMETALIBRARY:CCMSLIB00000084922 MLS002207166-01!Rutin hydrate153-18-4 CCMSLIB00000085153 611.165 0.826 0.005 8.189 7 1125 611.160 0 175.448 specs_ms.mgf GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE N/A C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.O M+H 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavonols PGHSKTKIQIBATG-ZAAWVBGYSA-N mzspec:OMETALIBRARY:CCMSLIB00000085153 7-dehydrologanin CCMSLIB00010007815 389.144 0.885 0.007 18.037 7 627 389.137 0 113.588 specs_ms.mgf GNPS-SAM-SIK-KANG-LEGACY-LIBRARY """1S/C17H24O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,10-14,16-18,20-22H,3-4H2,1-2H3/t6-,7+,10+,11+,12+,13-,14+,16-,17-/m0/s1""" C[C@@H]1[C@@H]2[C@H](CC1=O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC M+H 1.000 LC-ESI Positive qTof N/A N/A N/A LPOVXLVQNSEZGE-PMRPVAAPSA-N mzspec:OMETALIBRARY:CCMSLIB00010007815 ferulic acid CollisionEnergy:205060 CCMSLIB00010122926 177.055 0.893 0.020 112.897 6 25 177.035 0 44.634 specs_ms.mgf BERKELEY-LAB """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" COc1cc(C=CC(=O)O)ccc1O M+H-H2O 1.000 LC-ESI Positive Orbitrap Shikimates and Phenylpropanoids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives KSEBMYQBYZTDHS-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00010122926 Genipin CollisionEnergy:205060 CCMSLIB00010125299 209.081 0.716 0.017 81.300 6 68 209.064 0 121.529 specs_ms.mgf BERKELEY-LAB """InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1""" COC(=O)C1=COC(O)C2C(CO)=CCC12 M+H-H2O 1.000 LC-ESI Positive Orbitrap Terpenoids Monoterpenoids Iridoids monoterpenoids AZKVWQKMDGGDSV-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00010125299 """5,7,2'-Trihydroxyflavone CollisionEnergy:205060""" CCMSLIB00010116112 271.060 0.875 0.013 47.962 8 219 271.047 0 224.453 specs_ms.mgf BERKELEY-LAB """InChI=1S/C15H10O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-7,16-18H""" O=c1cc(-c2ccccc2O)oc2cc(O)cc(O)c12 M+H 1.000 LC-ESI Positive Orbitrap Shikimates and Phenylpropanoids Flavonoids Flavones OFYPDAKTVZXXPC-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00010116112 luteolin CollisionEnergy:205060 CCMSLIB00010117938 287.055 0.848 0.012 41.781 7 279 287.043 0 210.262 specs_ms.mgf BERKELEY-LAB """InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H""" O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 M+H 1.000 LC-ESI Positive Orbitrap Shikimates and Phenylpropanoids Flavonoids Flavones IQPNAANSBPBGFQ-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00010117938 Tetrahydropapaveroline CollisionEnergy:205060 CCMSLIB00010124940 288.123 0.896 0.012 41.626 8 281 288.111 0 50.445 specs_ms.mgf BERKELEY-LAB """InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2""" Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1O M+H 1.000 LC-ESI Positive Orbitrap Alkaloids Tyrosine alkaloids Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids ABXZOXDTHTTZJW-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00010124940 Cianidanol CollisionEnergy:205060 CCMSLIB00010122457 291.086 0.923 0.011 37.742 7 287 291.075 0 154.733 specs_ms.mgf BERKELEY-LAB """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 M+H 1.000 LC-ESI Positive Orbitrap Shikimates and Phenylpropanoids Flavonoids Flavan-3-ols PFTAWBLQPZVEMU-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00010122457 Cianidanol CollisionEnergy:205060 CCMSLIB00010122457 291.086 0.911 0.011 37.742 6 288 291.075 0 161.518 specs_ms.mgf BERKELEY-LAB """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 M+H 1.000 LC-ESI Positive Orbitrap Shikimates and Phenylpropanoids Flavonoids Flavan-3-ols PFTAWBLQPZVEMU-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00010122457 quercetin CollisionEnergy:205060 CCMSLIB00010118467 303.050 0.832 0.011 36.252 8 332 303.039 0 178.889 specs_ms.mgf BERKELEY-LAB """InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H""" O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 M+H 1.000 LC-ESI Positive Orbitrap Shikimates and Phenylpropanoids Flavonoids Flavonols REFJWTPEDVJJIY-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00010118467 Tamarixetin CollisionEnergy:205060 CCMSLIB00010119791 317.066 0.816 0.011 34.746 10 374 317.055 0 186.199 specs_ms.mgf BERKELEY-LAB """InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3""" COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O M+H 1.000 LC-ESI Positive Orbitrap Shikimates and Phenylpropanoids Flavonoids Flavonols FPLMIPQZHHQWHN-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00010119791 """1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:102040""" CCMSLIB00010113136 415.212 0.901 0.006 14.479 7 728 415.206 0 267.966 specs_ms.mgf BERKELEY-LAB """InChI=1S/C49H56N4O8/c1-25(2)38-34-19-27(5)40(46(56)42(34)36(44(54)48(38)58)23-50-52-16-8-11-30(52)21-32-12-9-17-60-32)41-28(6)20-35-39(26(3)4)49(59)45(55)37(43(35)47(41)57)24-51-53-29(7)14-15-31(53)22-33-13-10-18-61-33/h9-10,12-13,17-20,23-26,29-31,50-51,56-59H,8,11,14-16,21-22H2,1-7H3/b36-23-,37-24-""" Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1C(C)CCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNN1CCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C M+2H] 1.000 LC-ESI Positive Orbitrap N/A N/A N/A OZMHKRBQDGOIDU-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00010113136 Vitexin CollisionEnergy:102040 CCMSLIB00010111948 433.113 0.849 0.006 13.881 11 792 433.107 0 175.825 specs_ms.mgf BERKELEY-LAB """InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1""" O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 M+H 1.000 LC-ESI Positive Orbitrap Shikimates and Phenylpropanoids Flavonoids Flavones SGEWCQFRYRRZDC-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00010111948 CCG-208508 CollisionEnergy:102040 CCMSLIB00010113148 465.103 0.865 0.005 10.761 8 863 465.098 0 178.382 specs_ms.mgf BERKELEY-LAB """InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19?,21+/m1/s1""" O=c1c(OC2OC(C(O)CO)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 M+H 1.000 LC-ESI Positive Orbitrap N/A N/A N/A OPJZLUXFQFQYAI-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00010113148 Kaempferol-7-neohesperidoside CollisionEnergy:102040 CCMSLIB00010113978 595.166 0.858 0.001 1.743 7 1094 595.165 0 182.141 specs_ms.mgf BERKELEY-LAB """InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27?/m0/s1""" CC1OC(OC2C(Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O M+H 1.000 LC-ESI Positive Orbitrap Shikimates and Phenylpropanoids Flavonoids Flavonols ZEJXENDZTYVXDP-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00010113978 Vitamin P CollisionEnergy:102040 CCMSLIB00010111084 611.161 0.827 0.001 1.698 9 1125 611.160 0 175.448 specs_ms.mgf BERKELEY-LAB """InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3""" CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O M+H 1.000 LC-ESI Positive Orbitrap Shikimates and Phenylpropanoids Flavonoids Flavonols IKGXIBQEEMLURG-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00010111084 Trp-HDCA CCMSLIB00006584801 561.368 0.848 0.198 352.706 6 1023 561.170 0 60.407 specs_ms.mgf BILELIB19 InChI=1S/C35H50N2O5/c1-20(8-11-32(40)37-30(33(41)42)16-21-19-36-29-7-5-4-6-23(21)29)25-9-10-26-24-18-31(39)28-17-22(38)12-14-35(28,3)27(24)13-15-34(25,26)2/h4-7,19-20,22,24-28,30-31,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22-,24+,25-,26+,27+,28+,30?,31+,34-,35-/m1/s1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])C[C@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C M-H2O+H 1.000 ESI Positive qToF N/A N/A N/A CANKROYVEPINSI-FDSYGUPGSA-N mzspec:OMETALIBRARY:CCMSLIB00006584801 """(R)-4-((3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" CCMSLIB00005464786 835.533 0.905 0.244 292.051 12 1427 835.289 0 83.686 specs_ms.mgf BILELIB19 """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,22+,23+,24-/m1/s1""" C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)=O)CCC(O)=O 2M+Na 1.000 ESI Positive qTof Terpenoids Steroids Cholane steroids MIHNUBCEFJLAGN-MTUXEBOFSA-N mzspec:OMETALIBRARY:CCMSLIB00005464786 """methyl (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,15S,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" CCMSLIB00005465833 867.596 0.931 0.317 365.397 11 1463 867.279 0 59.252 specs_ms.mgf BILELIB19 """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20+,22+,23+,24+,25-/m1/s1""" C[C@@H]([C@H]1C[C@H](O)[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O 2M+Na 1.000 ESI Positive qTof Terpenoids Steroids Cholane steroids GNGSNCPQCZJNBI-AKFBEHFKSA-N mzspec:OMETALIBRARY:CCMSLIB00005465833 HMDB:HMDB00158-246 L-Tyrosine CCMSLIB00000427096 182.082 0.954 0.019 104.333 6 29 182.063 0 23.145 specs_ms.mgf mzspec:OMETALIBRARY:CCMSLIB00000427096 HMDB:HMDB00929-1322 L-Tryptophan CCMSLIB00000425339 205.098 0.957 0.018 87.789 6 60 205.080 0 34.868 specs_ms.mgf mzspec:OMETALIBRARY:CCMSLIB00000425339 (2-{[2-[icosa-5.8.11.14-tetraenoyloxy]-3-[octadec-9-en-1-yloxy]propyl phosphono]oxy}ethyl)trimethylazanium CCMSLIB00005724086 794.605 0.854 0.068 85.569 6 1397 794.537 0 363.388 specs_ms.mgf GNPS-IOBA-NHC N/A [H][C@@](COCCCCCCCC\C=C/CCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC M+H 1.000 LC-ESI Positive qTof N/A N/A N/A VJNPDLZENXBRLB-MQEDXBOASA-N mzspec:OMETALIBRARY:CCMSLIB00005724086 pentan-1-amine_(9E,12E)-octadeca-9,12-dienoyl chloride CCMSLIB00012472353 350.342 0.832 0.009 25.697 15 499 350.333 0 385.651 specs_ms.mgf CMMC-LIBRARY N/A CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCCCCC [M+H]+ 1.000 LC-ESI Positive Orbitrap N/A N/A N/A MXRZJYMPTOMQEY-OKLKQMLOSA-N mzspec:OMETALIBRARY:CCMSLIB00012472353 L-phenylalanine_dodecanoic acid CCMSLIB00012472792 663.450 0.733 0.005 7.544 7 1234 663.455 0 500.523 specs_ms.mgf CMMC-LIBRARY N/A CCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O [2M-3H2O+Na]+ 1.000 LC-ESI Positive Orbitrap N/A N/A N/A RKQUHHNIJVGMIG-IBGZPJMESA-N mzspec:OMETALIBRARY:CCMSLIB00012472792 3-Hydroxy-4-methoxycinnamic acid NIST1029235 177.055 0.941 0.020 110.657 6 25 177.035 0 44.634 specs_ms.mgf mzspec:OMETALIBRARY:NIST1029235 L-Tyrosine NIST1018804 182.081 0.943 0.018 99.976 6 29 182.063 0 23.145 specs_ms.mgf mzspec:OMETALIBRARY:NIST1018804 N-Methyltryptophan NIST1125177 188.071 0.930 0.019 98.901 6 33 188.052 0 38.629 specs_ms.mgf mzspec:OMETALIBRARY:NIST1125177 .alpha.-Cyano-4-hydroxycinnamic acid NIST1099513 190.050 0.737 0.018 94.178 6 34 190.032 0 88.486 specs_ms.mgf mzspec:OMETALIBRARY:NIST1099513 Palmitamide NIST1192376 256.263 0.793 0.013 52.636 7 184 256.250 0 346.996 specs_ms.mgf mzspec:OMETALIBRARY:NIST1192376 Apigenin NIST3324711 271.060 0.875 0.013 48.299 8 219 271.047 0 224.453 specs_ms.mgf mzspec:OMETALIBRARY:NIST3324711 Sulfamethazine NIST1006054 279.091 0.952 0.012 42.973 7 245 279.079 0 155.424 specs_ms.mgf mzspec:OMETALIBRARY:NIST1006054 Dibutyl phthalate NIST1100668 279.159 0.921 0.012 43.291 6 248 279.147 0 320.237 specs_ms.mgf mzspec:OMETALIBRARY:NIST1100668 Sulfachloropyridazine NIST1121915 285.021 0.930 0.012 41.437 7 265 285.009 0 172.572 specs_ms.mgf mzspec:OMETALIBRARY:NIST1121915 Luteolin-7,3'-di-O-glucoside NIST1559534 287.000 0.816 0.043 149.823 6 279 287.043 0 210.262 specs_ms.mgf mzspec:OMETALIBRARY:NIST1559534 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl .beta.-D-xylopyranosyl-(1->2)-.beta.-D-glucopyranosyl-(1->3)-.beta.-D-glucopyranoside NIST1997212 303.000 0.756 0.039 128.718 7 332 303.039 0 178.889 specs_ms.mgf mzspec:OMETALIBRARY:NIST1997212 Avobenzone NIST1569623 311.164 0.924 0.010 32.855 7 350 311.154 0 355.120 specs_ms.mgf mzspec:OMETALIBRARY:NIST1569623 1-Palmitoylglycerol NIST1034351 331.284 0.761 0.009 28.096 9 436 331.275 0 288.553 specs_ms.mgf mzspec:OMETALIBRARY:NIST1034351 Galiellalactone NIST1439995 389.196 0.856 0.059 151.335 6 627 389.137 0 113.588 specs_ms.mgf mzspec:OMETALIBRARY:NIST1439995 .alpha.-Tocotrienol NIST1643659 425.341 0.784 0.031 71.964 6 770 425.372 0 438.844 specs_ms.mgf mzspec:OMETALIBRARY:NIST1643659 Methyl (1S,4aS,6R,7R,7aR)-1-(.beta.-D-glucopyranosyloxy)-5,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate NIST3107293 429.137 0.776 0.006 13.227 7 778 429.131 0 77.324 specs_ms.mgf mzspec:OMETALIBRARY:NIST3107293 Vitexin NIST1006127 433.113 0.818 0.006 13.669 6 792 433.107 0 175.825 specs_ms.mgf mzspec:OMETALIBRARY:NIST1006127 Lamalbide NIST3110111 445.132 0.830 0.005 10.284 8 819 445.127 0 27.390 specs_ms.mgf mzspec:OMETALIBRARY:NIST3110111 1-Oleoyl-sn-glycero-3-phosphocholine NIST1047889 522.355 0.861 0.002 4.557 8 955 522.353 0 299.728 specs_ms.mgf mzspec:OMETALIBRARY:NIST1047889 Kaempferol 3-rungioside NIST3010491 595.166 0.884 0.001 1.231 7 1094 595.165 0 182.141 specs_ms.mgf mzspec:OMETALIBRARY:NIST3010491 Rutin NIST1824897 611.161 0.760 0.001 1.198 6 1125 611.160 0 175.448 specs_ms.mgf mzspec:OMETALIBRARY:NIST1824897 Erucamide NIST1099433 675.676 0.805 0.003 4.155 10 1260 675.679 0 402.870 specs_ms.mgf mzspec:OMETALIBRARY:NIST1099433 5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-deoxyhexopyranosyl-(1->2)-[6-deoxyhexopyranosyl-(1->6)]hexopyranoside NIST3296841 741.224 0.765 0.002 3.129 12 1347 741.226 0 173.474 specs_ms.mgf mzspec:OMETALIBRARY:NIST3296841 1-(1Z-Octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine NIST1047873 794.606 0.735 0.069 86.567 6 1397 794.537 0 363.388 specs_ms.mgf mzspec:OMETALIBRARY:NIST1047873 3-(Galactosyloxy)linolenin NIST1652099 797.517 0.721 0.005 5.740 6 1400 797.522 0 419.899 specs_ms.mgf mzspec:OMETALIBRARY:NIST1652099 Oleaside E NIST1955920 839.407 0.741 0.199 237.187 9 1431 839.208 0 190.389 specs_ms.mgf mzspec:OMETALIBRARY:NIST1955920 amyl amine-C16:0 CCMSLIB00010010770 326.342 0.982 0.010 30.673 12 408 326.332 0 399.317 specs_ms.mgf ECG-ACYL-AMIDES-C4-C24-LIBRARY N/A CCCCCCCCCCCCCCCC(NCCCCC)=O M+H 1.000 ESI Positive qTof N/A N/A N/A ZUVJPPGVSJMBKU-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00010010770 amyl amine-C18:3 CCMSLIB00010011517 348.326 0.795 0.009 25.846 9 494 348.317 0 333.602 specs_ms.mgf ECG-ACYL-AMIDES-C4-C24-LIBRARY N/A O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC M+H 1.000 ESI Positive qTof N/A N/A N/A NERBLHCSUICFPD-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00010011517 amyl amine-C18:2 CCMSLIB00010010965 350.342 0.952 0.009 25.697 16 499 350.333 0 385.651 specs_ms.mgf ECG-ACYL-AMIDES-C4-C24-LIBRARY N/A O=C(NCCCCC)CCCCCCCC=CCC=CCCCCC M+H 1.000 ESI Positive qTof N/A N/A N/A MXRZJYMPTOMQEY-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00010010965 amyl amine-C18:1 CCMSLIB00010010942 352.357 0.905 0.008 22.692 13 516 352.349 0 402.139 specs_ms.mgf ECG-ACYL-AMIDES-C4-C24-LIBRARY N/A O=C(NCCCCC)CCCCCCCC=CCCCCCCCC M+H 1.000 ESI Positive qTof N/A N/A N/A AXELDFASZAHKFD-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00010010942 amyl amine-C18:0 CCMSLIB00010010803 354.373 0.980 0.008 22.563 13 524 354.365 0 421.389 specs_ms.mgf ECG-ACYL-AMIDES-C4-C24-LIBRARY N/A CCCCCCCCCCCCCCCCCC(NCCCCC)=O M+H 1.000 ESI Positive qTof N/A N/A N/A BNMNWSJQGWRNAD-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00010010803 Trp-C20:5 CCMSLIB00010011024 489.311 0.820 0.170 347.455 6 907 489.141 0 51.373 specs_ms.mgf ECG-ACYL-AMIDES-C4-C24-LIBRARY N/A O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCC=CCC=CCC=CCC=CCC=CCC M+H 1.000 ESI Positive qTof N/A N/A N/A YZGJMCYDDFORAO-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00010011024 DOPAMINE - 60.0 eV CCMSLIB00005884063 154.086 0.963 0.022 142.798 6 10 154.064 0 17.659 specs_ms.mgf GNPS-LIBRARY N/A NCCC1=CC=C(O)C(O)=C1 M+H 1.000 ESI Positive Orbitrap Alkaloids Tyrosine alkaloids Phenylethylamines VYFYYTLLBUKUHU-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00005884063 1-METHYL-6,7-DIHYDROXY-1,2,3,4-TETRAHYDROISOQUINOLINE - 70.0 eV CCMSLIB00005884872 180.102 0.964 0.020 111.072 6 27 180.082 0 18.933 specs_ms.mgf GNPS-LIBRARY N/A c12c(cc(c(c1)O)O)[C@@H](NCC2)C M+H 1.000 ESI Positive Orbitrap Alkaloids Tyrosine alkaloids Tetrahydroisoquinoline alkaloids IBRKLUSXDYATLG-LURJTMIESA-N mzspec:OMETALIBRARY:CCMSLIB00005884872 Dihydroactinidiolide CCMSLIB00005467698 181.120 0.700 0.016 88.291 6 28 181.104 0 234.482 specs_ms.mgf GNPS-LIBRARY M+H 1.000 LC-ESI Positive qTof N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005467698 Apigenin CCMSLIB00010012005 271.060 0.889 0.013 47.962 8 219 271.047 0 224.453 specs_ms.mgf GNPS-LIBRARY 1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O M+H 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavones KZNIFHPLKGYRTM-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00010012005 sphingosin C16 (Artifact)-emf CCMSLIB00005463721 274.274 0.715 0.012 43.728 6 230 274.262 0 248.450 specs_ms.mgf GNPS-LIBRARY N/A N/A M+H 1.000 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005463721 12-Oxodihydrophytodienoic acid CCMSLIB00005467924 277.216 0.803 0.012 43.264 7 237 277.204 0 275.188 specs_ms.mgf GNPS-LIBRARY M+H-H2O 1.000 LC-ESI Positive qTof N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005467924 luteolin CCMSLIB00000578417 287.058 0.913 0.015 52.305 7 279 287.043 0 210.262 specs_ms.mgf GNPS-LIBRARY InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H OC1=CC(O)=C(C(C=C(C2=CC=C(O)C(O)=C2)O3)=O)C3=C1 M+H 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavones IQPNAANSBPBGFQ-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000578417 Catechin CCMSLIB00010152854 291.086 0.947 0.011 37.742 7 287 291.075 0 154.733 specs_ms.mgf GNPS-LIBRARY OC1=C(CC(O)C(C2=CC(O)=C(O)C=C2)O3)C3=CC(O)=C1 M+H 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavan-3-ols PFTAWBLQPZVEMU-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00010152854 Catechin CCMSLIB00010152854 291.086 0.939 0.011 37.742 6 288 291.075 0 161.518 specs_ms.mgf GNPS-LIBRARY OC1=C(CC(O)C(C2=CC(O)=C(O)C=C2)O3)C3=CC(O)=C1 M+H 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavan-3-ols PFTAWBLQPZVEMU-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00010152854 Quercetin CCMSLIB00010012040 303.043 0.838 0.004 13.192 9 332 303.039 0 178.889 specs_ms.mgf GNPS-LIBRARY 1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O M+H 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavonols REFJWTPEDVJJIY-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00010012040 Avobenzone CCMSLIB00000077204 311.165 0.831 0.011 35.405 6 350 311.154 0 355.120 specs_ms.mgf GNPS-LIBRARY N/A CC(C)(C)C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)OC M+H 1.000 ESI Positive Q-TOF Shikimates and Phenylpropanoids Flavonoids Chalcones XNEFYCZVKIDDMS-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000077204 3'-O-Methylquercetin CCMSLIB00000081594 317.060 0.776 0.005 15.785 8 374 317.055 0 186.199 specs_ms.mgf GNPS-LIBRARY InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 O=C1C2=C(O)C=C(O)C=C2OC(C3=CC(OC)=C(O)C=C3)=C1O M+H 1.000 DI-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavonols IZQSVPBOUDKVDZ-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000081594 isosarcophine CCMSLIB00005463824 317.200 0.744 0.002 6.350 7 376 317.198 0 282.884 specs_ms.mgf GNPS-LIBRARY """InChI=1S/C20H28O3/c1-13-6-5-7-14(2)12-17-16(15(3)19(21)22-17)10-11-20(4)18(23-20)9-8-13/h6,12,17-18H,5,7-11H2,1-4H3/b13-6+,14-12+/t17-,18+,20+/m0/s1""" C/C(CC[C@@H](O1)[C@@]1(C)CC2)=C\CC/C(C)=C/[C@H]3C2=C(C)C(O3)=O M+H 1.000 ESI Positive qTof Terpenoids Diterpenoids Cembrane diterpenoids SFVXZSDFKHJFIY-CFCZUDOTSA-N mzspec:OMETALIBRARY:CCMSLIB00005463824 N-(1-Deoxy-1-fructosyl)phenylalanine CCMSLIB00005467711 328.140 0.710 0.010 30.505 8 412 328.130 0 37.001 specs_ms.mgf GNPS-LIBRARY M+H 1.000 LC-ESI Positive qTof N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005467711 _130140 CCMSLIB00000478546 330.097 0.966 0.027 81.819 7 421 330.124 0 177.154 specs_ms.mgf GNPS-LIBRARY N/A OC1=C(OC)C=C(/C=C/C(NC2=CC=C(O)C=C2C(O)=O)=O)C=C1 M+H 1.000 LC-ESI Positive qToF Shikimates and Phenylpropanoids Phenylpropanoids (C6-C3) Cinnamic acid amides JXFZHMCSCYADIX-XVNBXDOJSA-N mzspec:OMETALIBRARY:CCMSLIB00000478546 1-beta-D-Glucopyranosyl-L-tryptophan CCMSLIB00005467655 367.150 0.837 0.008 21.777 12 566 367.142 0 55.548 specs_ms.mgf GNPS-LIBRARY M+H 1.000 LC-ESI Positive qTof N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005467655 Isovitexin CCMSLIB00000081702 433.074 0.902 0.033 76.175 12 792 433.107 0 175.825 specs_ms.mgf GNPS-LIBRARY InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1 O=C1C2=C(O)C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C(O)C=C2OC(C4=CC=C(O)C=C4)=C1 M+H 1.000 DI-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavones MYXNWGACZJSMBT-VJXVFPJBSA-N mzspec:OMETALIBRARY:CCMSLIB00000081702 kaempferol-3-O-glucoside CCMSLIB00000578399 449.110 0.876 0.007 15.561 6 833 449.103 0 188.316 specs_ms.mgf GNPS-LIBRARY InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 O=C1C2=C(O)C=C(O)C=C2OC(C3=CC=C(O)C=C3)=C1O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O M+H 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavonols JPUKWEQWGBDDQB-QSOFNFLRSA-N mzspec:OMETALIBRARY:CCMSLIB00000578399 Kaempferol 3-glucuronide CCMSLIB00011430027 463.088 0.855 0.005 10.808 6 860 463.083 0 179.818 specs_ms.mgf GNPS-LIBRARY InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O M+H 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavonols FNTJVYCFNVUBOL-ZUGPOPFOSA-N mzspec:OMETALIBRARY:CCMSLIB00011430027 Spiraeoside CCMSLIB00011430438 465.103 0.945 0.005 10.761 8 863 465.098 0 178.382 specs_ms.mgf GNPS-LIBRARY InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O M+H 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavonols OIUBYZLTFSLSBY-HMGRVEAOSA-N mzspec:OMETALIBRARY:CCMSLIB00011430438 Isorhamnetin-3-glucoside CCMSLIB00011430085 479.120 0.808 0.005 10.446 8 889 479.115 0 187.061 specs_ms.mgf GNPS-LIBRARY InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O M+H 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavonols CQLRUIIRRZYHHS-LFXZADKFSA-N mzspec:OMETALIBRARY:CCMSLIB00011430085 2-hydroxy-3-(2-hydroxyacetoxy)propyl palmitate CCMSLIB00005436330 485.287 0.906 0.003 6.163 12 901 485.284 0 294.336 specs_ms.mgf GNPS-LIBRARY M+H 1.000 LC-ESI Positive qTof N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005436330 (2-{[3-(hexadecanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium CCMSLIB00005436359 496.340 0.825 0.003 6.026 8 916 496.337 0 293.323 specs_ms.mgf GNPS-LIBRARY CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O M+H 1.000 LC-ESI Positive qTof N/A N/A N/A ASWBNKHCZGQVJV-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00005436359 Dereplicator Identification - Monogalactosylmonoacylglycerol;_Hemolysi CCMSLIB00005435845 513.309 0.781 0.006 11.772 18 935 513.303 0 236.107 specs_ms.mgf GNPS-LIBRARY CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O M+H 1.000 LC-ESI Positive qTof Fatty acids Glycerolipids Glycosyldiacylglycerols OBLUCMMNMFITHB-LTKCOYKYSA-N mzspec:OMETALIBRARY:CCMSLIB00005435845 1_18_1_lysophosphatidylcholine CCMSLIB00000077196 522.356 0.706 0.003 5.725 8 955 522.353 0 299.728 specs_ms.mgf GNPS-LIBRARY N/A CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O M+H 1.000 ESI Positive Q-TOF N/A N/A N/A YAMUFBLWGFFICM-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000077196 PAF (Platelet Activating Factor) CCMSLIB00000223997 524.400 0.770 0.031 59.126 12 957 524.369 0 314.775 specs_ms.mgf GNPS-LIBRARY InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1 CCCCCCCCCCCCCCCCOC[C@@H](OC(C)=O)COP(OCC[N+](C)(C)C)([O-])=O M+H 1.000 LC-ESI Positive qTof N/A N/A N/A HVAUUPRFYPCOCA-AREMUKBSSA-N mzspec:OMETALIBRARY:CCMSLIB00000223997 Pyropheophorbide a CCMSLIB00010128703 535.270 0.763 0.002 3.763 7 972 535.268 0 369.465 specs_ms.mgf GNPS-LIBRARY OC(CC[C@H]1[C@@H](C2=N/C1=C(CC3=O)\C4=C3C(C)=C(N4)/C=C5N=C(C(C)=C\5CC)/C=C(N/6)/C(C=C)=C(C6=C\2)C)C)=O M+H 1.000 LC-ESI Positive Orbitrap N/A N/A N/A IEGUQQKIFBYXLG-UWJYYQICSA-N mzspec:OMETALIBRARY:CCMSLIB00010128703 Dereplicator Identification - rhapsamine CCMSLIB00005435837 557.463 0.751 0.008 14.343 21 1015 557.455 0 295.940 specs_ms.mgf GNPS-LIBRARY NCC(O)CNCC\C=C/CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCNCC(O)CN M+H 1.000 LC-ESI Positive qTof Fatty acids Glycerophospholipids Glycerophosphoethanolamines VIESJYQXPBPNON-ACNSRNEESA-N mzspec:OMETALIBRARY:CCMSLIB00005435837 Procyanidin dimer CCMSLIB00010128619 579.149 0.816 0.001 1.792 12 1053 579.150 0 125.966 specs_ms.mgf GNPS-LIBRARY M+H 1.000 LC-ESI Positive qTof N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00010128619 Naringin CCMSLIB00010012032 581.186 0.750 0.001 1.680 10 1061 581.185 0 199.597 specs_ms.mgf GNPS-LIBRARY 1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O M+H 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavanones DFPMSGMNTNDNHN-ZPHOTFPESA-N mzspec:OMETALIBRARY:CCMSLIB00010012032 Pheophorbide A CCMSLIB00000076748 593.269 0.922 0.007 11.831 9 1083 593.276 0 360.909 specs_ms.mgf GNPS-LIBRARY RKEBXTALJSALNU CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=N5)C=C6C(=C(C(=CC(=C1C)N2)N6)C=C)C)C)CCC(=O)O)C4=N3)C(=O)OC)C M+H 1.000 LC-ESI Positive qTof Alkaloids Tryptophan alkaloids OINDWIFDMFYGDX-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000076748 Tiliroside CCMSLIB00000078882 595.140 0.907 0.004 6.666 7 1093 595.144 0 209.778 specs_ms.mgf GNPS-LIBRARY InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24+,26+,27-,30+/m0/s1 OC1=CC=C(C2=C(O[C@H]3O[C@@H](COC(/C=C/C4=CC=C(O)C=C4)=O)[C@@H](O)[C@@H](O)[C@@H]3O)C(C5=C(O)C=C(O)C=C5O2)=O)C=C1 M+H 1.000 DI-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavonols DVGGLGXQSFURLP-HBRSJUJESA-N mzspec:OMETALIBRARY:CCMSLIB00000078882 kaempferol-3-O-robinobioside CCMSLIB00000578388 595.167 0.964 0.002 3.384 9 1094 595.165 0 182.141 specs_ms.mgf GNPS-LIBRARY InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,23+,26+,27-/m0/s1 O=C1C2=C(O)C=C(O)C=C2OC(C3=CC=C(O)C=C3)=C1O[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@H](O)[C@H](O)[C@H]4O M+H 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavonols RTATXGUCZHCSNG-KYGWAIEOSA-N mzspec:OMETALIBRARY:CCMSLIB00000578388 3.10S-Hydroxypheophorbide a CCMSLIB00010128701 609.272 0.739 0.001 1.603 10 1121 609.271 0 348.338 specs_ms.mgf GNPS-LIBRARY OC(CC[C@H]1[C@@H](C2=N/C1=C([C@](C(OC)=O)(O)C3=O)\C4=C3C(C)=C(N4)/C=C5N=C(C(C)=C\5CC)/C=C(N/6)/C(C=C)=C(C6=C\2)C)C)=O M+H 1.000 LC-ESI Positive Orbitrap N/A N/A N/A TXOKSKCKTYISQV-FHCXDJKBSA-N mzspec:OMETALIBRARY:CCMSLIB00010128701 quercetin-3-O-robinobioside CCMSLIB00000578389 611.159 0.883 0.001 1.598 8 1125 611.160 0 175.448 specs_ms.mgf GNPS-LIBRARY InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,23+,26+,27-/m0/s1 O=C1C2=C(O)C=C(O)C=C2OC(C3=CC(O)=C(O)C=C3)=C1O[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@H](O)[C@H](O)[C@H]4O M+H 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavonols IKGXIBQEEMLURG-IEBISRBZSA-N mzspec:OMETALIBRARY:CCMSLIB00000578389 Narcissocide CCMSLIB00011430403 625.176 0.740 0.004 6.444 10 1150 625.172 0 183.881 specs_ms.mgf GNPS-LIBRARY InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O M+H 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavonols UIDGLYUNOUKLBM-GEBJFKNCSA-N mzspec:OMETALIBRARY:CCMSLIB00011430403 13-Docosenamide, (Z)- CCMSLIB00010152838 675.674 0.749 0.005 7.407 11 1260 675.679 0 402.870 specs_ms.mgf GNPS-LIBRARY M+H 0.000 LC-ESI Positive qTof N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00010152838 """kaempferol 3-O-(2'',6''-di-O-glucopyranoside)-glucopyranoside""" CCMSLIB00006126950 741.224 0.794 0.002 2.717 18 1347 741.226 0 173.474 specs_ms.mgf GNPS-LIBRARY """InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32?,33?/m0/s1""" OC(C=C1)=CC=C1C2=C(OC3O[C@H](CO[C@@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O)[C@H](O)[C@H]3OC5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)C(C6=C(O)C=C(O)C=C6O2)=O M+H 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavonols WRXVPTMENPZUIZ-VFNULQPZSA-N mzspec:OMETALIBRARY:CCMSLIB00006126950 (2-{[3-(hexadecanoyloxy)-2-[octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium CCMSLIB00005436354 758.569 0.931 0.004 5.310 8 1359 758.573 0 559.328 specs_ms.mgf GNPS-LIBRARY M+H 1.000 LC-ESI Positive qTof N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005436354 (2-{[2-[icosa-5,8,11,14-tetraenoyloxy]-3-[octadec-1-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium CCMSLIB00005436345 794.606 0.856 0.069 86.874 6 1397 794.537 0 363.388 specs_ms.mgf GNPS-LIBRARY M+H 1.000 LC-ESI Positive qTof N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005436345 Pheophytin CCMSLIB00000471427 871.590 0.924 0.011 12.675 10 1466 871.579 0 381.951 specs_ms.mgf GNPS-LIBRARY M+H 1.000 LC-ESI Positive Ion Trap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00000471427 (1R,3aS,9bS,11aR)-7-hydroxy-1-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-3a,6,6,9b,11a-pentamethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-one CCMSLIB00005724890 913.728 0.723 0.007 7.615 9 1501 913.735 0 396.183 specs_ms.mgf GNPS-LIBRARY InChI=1S/C30H48O3/c1-19(10-9-14-26(2,3)33)20-13-15-30(8)25-23(31)18-22-21(11-12-24(32)27(22,4)5)28(25,6)16-17-29(20,30)7/h9,14,18-21,24-25,32-33H,10-13,15-17H2,1-8H3/t19-,20+,21?,24?,25?,28+,29-,30+/m1/s1 C[C@H](C/C=C/C(C)(C)O)[C@@H](CC1)[C@@](C)(CC[C@@]2(C)C(CCC(C3(C)C)O)C3=C3)[C@]1(C)C2C3=O 2M+H 1.000 ESI Positive Orbitrap N/A N/A N/A CFQGYRORPAAHOS-WSOIVFFKSA-N mzspec:OMETALIBRARY:CCMSLIB00005724890 Procyanidin tetramer CCMSLIB00010128623 1155.280 0.795 0.010 5.177 23 1565 1155.290 0 164.514 specs_ms.mgf GNPS-LIBRARY M+H 1.000 LC-ESI Positive qTof N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00010128623 16,26,27-trimethoxy-7,22-dimethyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.1?,�?.1�?,�?.1�?,�?.0�,?.0�?,��.0�?,��]hexatriaconta-1,3,10,12,14(36),15(35),16,18,25(33),26,28(32),30(34)-dodecaen-13-ol CCMSLIB00005725433 1213.550 0.721 0.040 29.674 7 1572 1213.510 0 337.491 specs_ms.mgf GNPS-LIBRARY InChI=1S/C37H38N2O6/c1-38-12-10-22-18-31-32-19-24(22)27(38)16-20-6-8-29(40)25(14-20)26-15-21(7-9-30(26)41-3)17-28-33-23(11-13-39(28)2)34(42-4)36(43-5)37(45-31)35(33)44-32/h6-9,14-15,18-19,27-28,40H,10-13,16-17H2,1-5H3 CN(CCc1c2)C(Cc(cc3)cc(-c(cc(CC4N(C)CCc(c(OC)c5OC)c44)cc6)c6OC)c3O)c1cc1c2Oc5c4O1 2M+H 1.000 ESI Positive Orbitrap N/A N/A N/A DRFKGEXJGBDLKF-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00005725433 ReSpect:PM018192 Tyrosine CCMSLIB00000211967 182.081 0.836 0.018 98.803 6 29 182.063 0 23.145 specs_ms.mgf mzspec:OMETALIBRARY:CCMSLIB00000211967 ReSpect:PT103933 Apigenin|Apig|4',5,7-trihydroxyflavone|Apigenol|Chamomile|5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone|Naringenin Chalcone|5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CCMSLIB00000221138 271.061 0.846 0.014 51.677 6 219 271.047 0 224.453 specs_ms.mgf mzspec:OMETALIBRARY:CCMSLIB00000221138 ReSpect:PM010802 Norcoclaurine CCMSLIB00000210607 272.000 0.921 0.115 422.758 8 224 272.115 0 97.542 specs_ms.mgf mzspec:OMETALIBRARY:CCMSLIB00000210607 ReSpect:PT104043 Luteolin|Lutl|3',4',5,7-tetrahydroxyflavone|Digitoflavone|Flacitran|Luteolol|Weld Lake|Yama kariyasu|4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-|Cyanidenon 1470|2-(3,4-dihydroxypheny CCMSLIB00000221152 287.056 0.846 0.013 45.289 6 279 287.043 0 210.262 specs_ms.mgf mzspec:OMETALIBRARY:CCMSLIB00000221152 ReSpect:PT108740 Vitexin|Vitx|apigenin-8-C-glucoside|8-beta-D-Glucopyranosyl-apigenin|Orientoside|5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one CCMSLIB00000221435 433.113 0.840 0.006 13.881 9 792 433.107 0 175.825 specs_ms.mgf mzspec:OMETALIBRARY:CCMSLIB00000221435 ReSpect:PT109270 Kaempferol-3-Glucoside|Kaem-3-Glc|Astragalin|Astragaline|Kaempferol-3-beta-D-glucopyranoside|4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-)|5,7-dihydroxy-2-(4- CCMSLIB00000221475 449.108 0.771 0.005 11.144 6 833 449.103 0 188.316 specs_ms.mgf mzspec:OMETALIBRARY:CCMSLIB00000221475 ReSpect:PT104650 Quercetin-3-O-beta-D-galactoside|Quer-3-Gal|Hyperoside|Hyperin|quercetin-3-beta-O-galactoside|Hyperozide|Hyperosid|Jyperin|Quercetin 3-beta-D-galactopyranoside|2-(3,4-Dihydroxyphenyl)-3-(beta-D-galact CCMSLIB00000221232 465.103 0.878 0.005 10.761 8 863 465.098 0 178.382 specs_ms.mgf mzspec:OMETALIBRARY:CCMSLIB00000221232 ReSpect:PT104590 Procyanidin B1|(-)-Epicatechin-(4-beta-8)-(+)-catechin|cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane)|(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychro CCMSLIB00000221220 579.150 0.767 0.000 0.000 6 1053 579.150 0 125.966 specs_ms.mgf mzspec:OMETALIBRARY:CCMSLIB00000221220 ReSpect:PT109360 Kaempferol-3-Rhamnoside-7-Rhamnoside|Kaem-3-Rha-7-Rha|Kaempferitrin|5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one CCMSLIB00000221493 579.171 0.702 0.001 1.792 7 1054 579.170 0 184.166 specs_ms.mgf mzspec:OMETALIBRARY:CCMSLIB00000221493 ReSpect:PT109250 Kaempferol-3-Glucoside-6''-p-coumaroyl|Kaem-3-Glc-6pp-p-Cou|Tiliroside|Tribuloside|kaempferol-3-O-(6-p-coumaroyl)-glucoside|Potengriffioside A|[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4- CCMSLIB00000221471 595.145 0.948 0.001 1.743 10 1093 595.144 0 209.778 specs_ms.mgf mzspec:OMETALIBRARY:CCMSLIB00000221471 ReSpect:PT109200 Kaempferol-3-Glucoside-3''-Rhamnoside|Kaem-3-Glc-3''-Rha|Kaempferol-3-rungioside CCMSLIB00000221463 595.166 0.913 0.001 1.743 6 1094 595.165 0 182.141 specs_ms.mgf mzspec:OMETALIBRARY:CCMSLIB00000221463 ReSpect:PM002813 di-C,C-hexosyl-apigenin CCMSLIB00000209567 595.000 0.739 0.165 277.274 9 1096 595.165 0 159.965 specs_ms.mgf mzspec:OMETALIBRARY:CCMSLIB00000209567 ReSpect:PS045403 Rutin|Quer-3-Glc-6pp-Rha|quercetin-3-O-rutinoside|rutoside|Rutinic acid|Vitamin P|Quercetin, 3-(6-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranoside|3,3',4',5,7-Pentahydroxyflavone-3-rhamnoglucoside|3,3 CCMSLIB00000215867 611.490 0.857 0.330 539.693 7 1125 611.160 0 175.448 specs_ms.mgf mzspec:OMETALIBRARY:CCMSLIB00000215867 ReSpect:PS091203 isorhamnetin-3-rutinoside|Isor-3-Glc-6''-Rha|Isorhamnetin-3-Glucoside-6''-Rhamnoside|Narcissin|Narcissoside|Isorhamnetin-3-rhamnoglucoside CCMSLIB00000218572 625.580 0.730 0.408 652.227 6 1150 625.172 0 183.881 specs_ms.mgf mzspec:OMETALIBRARY:CCMSLIB00000218572 ReSpect:PS112704 glucocerebrosides|Glucosyl (E,E)N(2-hydroxyhexadecanoyl)sphing-4,8-dienine CCMSLIB00000219857 715.040 0.901 0.486 679.629 11 1316 714.554 0 411.312 specs_ms.mgf mzspec:OMETALIBRARY:CCMSLIB00000219857 ReSpect:PT109150 Kaempferol-3-Galactoside-6''-Rhamnoside-3'''-Rhamnoside|Kaem-3-Gal-6''-Rha-3''-Rha CCMSLIB00000221458 741.224 0.886 0.002 2.717 8 1347 741.226 0 173.474 specs_ms.mgf mzspec:OMETALIBRARY:CCMSLIB00000221458 NCGC00385365-01_C11H16O3_2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-6-hydroxy-4,4,7a-trimethyl-, (6S,7aR)- CCMSLIB00000852203 197.117 0.872 0.018 91.344 6 45 197.099 0 173.077 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7-,11+/m0/s1 CC\1(C)C[C@H](O)C[C@@]2(C)OC(=O)/C=C12 M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Terpenoids Apocarotenoids Apocarotenoids (β-) XEVQXKKKAVVSMW-WRWORJQWSA-N mzspec:OMETALIBRARY:CCMSLIB00000852203 NCGC00385243-01_C12H18O4_{(1R,2R)-2-[(2Z)-5-Hydroxy-2-penten-1-yl]-3-oxocyclopentyl}acetic acid CCMSLIB00000856124 227.128 0.902 0.016 70.473 10 114 227.112 0 156.187 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10-/m1/s1 OCC\C=C/C[C@@H]1[C@H](CCC1=O)CC(O)=O M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Fatty acids Octadecanoids Jasmonic acids RZGFUGXQKMEMOO-BSANDHCLSA-N mzspec:OMETALIBRARY:CCMSLIB00000856124 NCGC00385962-01_C16H24O3_ CCMSLIB00000854835 247.169 0.971 0.017 68.834 8 160 247.152 0 557.430 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C16H24O3/c1-14-10-7-5-3-2-4-6-8-11-15(17)12-9-13-16(18)19-14/h2-3,5,7,9,13-15,17H,4,6,8,10-12H2,1H3/b3-2-,7-5+,13-9+ CC1C\C=C\C=C/CCCCC(O)C\C=C\C(=O)O1 M-H2O+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Polyketides Macrolides Polyene macrolides IKJZVOVTPXBUBG-QVWJMUBJSA-N mzspec:OMETALIBRARY:CCMSLIB00000854835 NCGC00015049-21!5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CCMSLIB00000848378 271.060 0.923 0.013 47.962 8 219 271.047 0 224.453 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H OC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(O)C=C3O M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Shikimates and Phenylpropanoids Flavonoids Flavones KZNIFHPLKGYRTM-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000848378 NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585] CCMSLIB00005722215 279.233 0.737 0.013 46.558 8 250 279.220 0 11.368 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C18H34O4/c1-2-3-4-5-6-10-13-16-18(22-16)15(19)12-9-7-8-11-14-17(20)21/h15-16,18-19H,2-14H2,1H3,(H,20,21) CCCCCCCCC1OC1C(O)CCCCCCC(O)=O [M-2H2O+H]+ 1.000 LC-ESI Positive Orbitrap Fatty acids Octadecanoids Other Octadecanoids GQEOLYBERRZZCE-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00005722215 NCGC00016467-11!2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CCMSLIB00000846428 287.055 0.891 0.012 41.781 7 279 287.043 0 210.262 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H OC1=CC2=C(C(=O)C=C(O2)C3=CC(O)=C(O)C=C3)C(O)=C1 M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Shikimates and Phenylpropanoids Flavonoids Flavones IQPNAANSBPBGFQ-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000846428 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol CCMSLIB00000848337 291.086 0.970 0.011 37.742 7 287 291.075 0 154.733 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Shikimates and Phenylpropanoids Flavonoids Flavan-3-ols PFTAWBLQPZVEMU-UKRRQHHQSA-N mzspec:OMETALIBRARY:CCMSLIB00000848337 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol CCMSLIB00000848337 291.086 0.949 0.011 37.742 7 288 291.075 0 161.518 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Shikimates and Phenylpropanoids Flavonoids Flavan-3-ols PFTAWBLQPZVEMU-UKRRQHHQSA-N mzspec:OMETALIBRARY:CCMSLIB00000848337 NCGC00385795-01_C18H28O3_2H-Pyran-2-one, tetrahydro-4-hydroxy-6-[2-(1,2,4a,5,6,7,8,8a-octahydro-2-methyl-1-naphthalenyl)ethyl]- CCMSLIB00000855978 293.211 0.732 0.012 40.904 7 298 293.199 0 219.965 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C18H28O3/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-15-10-14(19)11-18(20)21-15/h6-7,12-17,19H,2-5,8-11H2,1H3 CC1\C=C/C2CCCCC2C1CCC3CC(O)CC(=O)O3 M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Polyketides Cyclic polyketides Monacolins and Monacolin derivatives XQUGJIFOYBNDBQ-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000855978 NCGC00015870-35!2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one CCMSLIB00000848653 303.050 0.780 0.011 36.252 7 332 303.039 0 178.889 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C3=CC(O)=C(O)C=C3 M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Shikimates and Phenylpropanoids Flavonoids Flavonols REFJWTPEDVJJIY-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000848653 NCGC00169550-02!(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide CCMSLIB00000845924 314.138 0.755 0.010 31.864 6 359 314.128 0 194.737 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+ COC1=C(O)C=CC(\C=C\C(=O)NCCC2=CC=C(O)C=C2)=C1 M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Amino acids and Peptides|Shikimates and Phenylpropanoids Phenylpropanoids (C6-C3) Cinnamic acid amides NPNNKDMSXVRADT-WEVVVXLNSA-N mzspec:OMETALIBRARY:CCMSLIB00000845924 NCGC00169371-02!(E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide CCMSLIB00000847704 330.133 0.899 0.009 27.270 6 421 330.124 0 177.154 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+ COC1=C(O)C=CC(\C=C\C(=O)NCC(O)C2=CC=C(O)C=C2)=C1 M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Amino acids and Peptides|Shikimates and Phenylpropanoids Phenylpropanoids (C6-C3) Cinnamic acid amides VJSCHQMOTSXAKB-YCRREMRBSA-N mzspec:OMETALIBRARY:CCMSLIB00000847704 NCGC00186665-03!2,3-dihydroxypropyl hexadecanoate [IIN-based on: CCMSLIB00000849057] CCMSLIB00005721633 331.283 0.764 0.008 24.135 9 436 331.275 0 288.553 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3 CCCCCCCCCCCCCCCC(=O)OCC(O)CO [M+H]+ 1.000 LC-ESI Positive qTof Fatty acids Glycerolipids Monoacylglycerols QHZLMUACJMDIAE-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00005721633 NCGC00380708-02!dimethyl 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate [IIN-based: Match] CCMSLIB00005721803 357.134 0.925 0.061 170.817 6 533 357.073 0 55.258 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C20H20O6/c1-25-19(23)17-15(11-3-7-13(21)8-4-11)18(20(24)26-2)16(17)12-5-9-14(22)10-6-12/h3-10,15-18,21-22H,1-2H3 COC(=O)C1C(C(C1C2=CC=C(O)C=C2)C(=O)OC)C3=CC=C(O)C=C3 [M+H]+ 1.000 LC-ESI Positive qTof OEWCQSJKSNWJTH-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00005721803 NCGC00385262-01_C17H24O10_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-5-oxo-, methyl ester, (1S,7R)- CCMSLIB00000852136 389.144 0.895 0.007 18.037 9 627 389.137 0 113.588 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9-,10?,11?,12-,13+,14-,16+,17+/m1/s1 COC(=O)C/1=C/O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C3[C@H](C)CC(=O)C13 M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Terpenoids Monoterpenoids Iridoids monoterpenoids HLXRWTJXGMHOFN-TVMGBVPXSA-N mzspec:OMETALIBRARY:CCMSLIB00000852136 NCGC00380737-01_C17H26O11_Methyl (1S,4aS,6R,7R,7aR)-1-(beta-D-glucopyranosyloxy)-5,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate CCMSLIB00000853770 407.155 0.896 0.007 17.164 14 690 407.148 0 75.188 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C17H26O11/c1-5-8-9(12(21)10(5)19)6(15(24)25-2)4-26-16(8)28-17-14(23)13(22)11(20)7(3-18)27-17/h4-5,7-14,16-23H,3H2,1-2H3/t5-,7-,8-,9-,10-,11-,12?,13+,14-,16+,17+/m1/s1 COC(=O)C/1=C/O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](O)C(O)[C@H]13 M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Terpenoids Monoterpenoids Iridoids monoterpenoids QDEYKGKBMCIYCT-PHINXLAUSA-N mzspec:OMETALIBRARY:CCMSLIB00000853770 NCGC00347704-02_C24H32O7_2H-Oxireno[1,10a]phenanthro[3,2-b]furan-10(11bH)-one, 5,7-bis(acetyloxy)-3,3a,4,5,6,7,7a,7b,8,8a-decahydro-4,4,7a,11-tetramethyl-, (1aS,3aR,5S,7S,7aR,7bS,8aR,11bR)- CCMSLIB00000853048 415.211 0.980 0.005 12.054 7 728 415.206 0 267.966 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3/t14-,15-,16+,17+,18+,20-,23-,24+/m1/s1 CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]34O[C@@H]3C/5=C(C)/C(=O)O[C@@H]5C[C@@H]24)C1(C)C M-H2O+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Terpenoids Diterpenoids Abietane diterpenoids YOELDOOOBJSHSZ-SRFZOMHBSA-N mzspec:OMETALIBRARY:CCMSLIB00000853048 NCGC00385998-01_C17H26O12_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5,6,7-trihydroxy-7-methyl-, methyl ester, (1S,4aS,5S,6S,7R,7aS)- CCMSLIB00000854899 423.150 0.930 0.006 14.136 10 752 423.144 0 23.928 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C17H26O12/c1-17(25)8-7(10(20)13(17)23)5(14(24)26-2)4-27-15(8)29-16-12(22)11(21)9(19)6(3-18)28-16/h4,6-13,15-16,18-23,25H,3H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13+,15+,16+,17-/m1/s1 COC(=O)C/1=C/O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1[C@H](O)[C@H](O)[C@]3(C)O M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Terpenoids Monoterpenoids Iridoids monoterpenoids HHDWDLBSGSYIQQ-GNDDPXJISA-N mzspec:OMETALIBRARY:CCMSLIB00000854899 NCGC00380737-01_C17H26O11_Methyl (1S,4aS,6R,7R,7aR)-1-(beta-D-glucopyranosyloxy)-5,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate CCMSLIB00000853772 429.137 0.720 0.006 13.938 6 778 429.131 0 77.324 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C17H26O11/c1-5-8-9(12(21)10(5)19)6(15(24)25-2)4-26-16(8)28-17-14(23)13(22)11(20)7(3-18)27-17/h4-5,7-14,16-23H,3H2,1-2H3/t5-,7-,8-,9-,10-,11-,12?,13+,14-,16+,17+/m1/s1 COC(=O)C/1=C/O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](O)C(O)[C@H]13 M+Na 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Terpenoids Monoterpenoids Iridoids monoterpenoids QDEYKGKBMCIYCT-PHINXLAUSA-N mzspec:OMETALIBRARY:CCMSLIB00000853772 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate CCMSLIB00000853386 432.238 0.879 0.005 11.579 7 791 432.233 0 275.743 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C M+ACN+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Terpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids WZYGIALDVOKLLL-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000853386 NCGC00180782-02!5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one CCMSLIB00000848601 433.113 0.937 0.006 13.881 12 792 433.107 0 175.825 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2 OCC1OC(C(O)C(O)C1O)C2=C(O)C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C2O M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Shikimates and Phenylpropanoids Flavonoids Flavones MYXNWGACZJSMBT-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000848601 NCGC00384576-01_C18H24O12_2-Methyl-4-oxo-4H-pyran-3-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-beta-D-glucopyranoside CCMSLIB00000853374 433.134 0.901 0.005 11.555 6 794 433.129 0 153.387 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21)/t10-,13-,14+,15-,17+,18?/m1/s1 CC\1=C(/O[C@@H]2O[C@H](COC(=O)CC(C)(O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)\C=C/O1 M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Polyketides WCVUIHQUPRXYKT-RGCIIANRSA-N mzspec:OMETALIBRARY:CCMSLIB00000853374 NCGC00385998-01_C17H26O12_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5,6,7-trihydroxy-7-methyl-, methyl ester, (1S,4aS,5S,6S,7R,7aS)- CCMSLIB00000854901 445.132 0.846 0.005 11.175 8 819 445.127 0 27.390 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C17H26O12/c1-17(25)8-7(10(20)13(17)23)5(14(24)26-2)4-27-15(8)29-16-12(22)11(21)9(19)6(3-18)28-16/h4,6-13,15-16,18-23,25H,3H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13+,15+,16+,17-/m1/s1 COC(=O)C/1=C/O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1[C@H](O)[C@H](O)[C@]3(C)O M+Na 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Terpenoids Monoterpenoids Iridoids monoterpenoids HHDWDLBSGSYIQQ-GNDDPXJISA-N mzspec:OMETALIBRARY:CCMSLIB00000854901 NCGC00169746-02!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid CCMSLIB00000848637 447.092 0.961 0.005 11.194 8 825 447.087 0 189.144 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 O[C@H]1[C@H](OC2=CC3=C(C(=O)C=C(O3)C4=CC=C(O)C=C4)C(O)=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Shikimates and Phenylpropanoids Flavonoids Flavones JBFOLLJCGUCDQP-ZFORQUDYSA-N mzspec:OMETALIBRARY:CCMSLIB00000848637 NCGC00385782-01!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one CCMSLIB00000847857 449.107 0.840 0.004 8.902 7 833 449.103 0 188.316 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C21H22O12/c22-5-11-14(26)17(29)19(31)21(33-11)12-9(25)4-10-13(15(12)27)16(28)18(30)20(32-10)6-1-2-7(23)8(24)3-6/h1-4,11,14,17-27,29-31H,5H2/t11-,14-,17+,18+,19-,20-,21?/m1/s1 OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)C2=C(O)C=C3O[C@@H]([C@@H](O)C(=O)C3=C2O)C4=CC(O)=C(O)C=C4 M-H2O+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Shikimates and Phenylpropanoids Flavonoids Dihydroflavonols OSFCFXQMAHURHU-OIKOUPSRSA-N mzspec:OMETALIBRARY:CCMSLIB00000847857 NCGC00169021-02!(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid CCMSLIB00000846803 463.087 0.891 0.004 8.633 6 860 463.083 0 179.818 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1 O[C@H]1[C@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C4=CC=C(O)C=C4)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Shikimates and Phenylpropanoids Flavonoids Flavonols FNTJVYCFNVUBOL-ZUGPOPFOSA-N mzspec:OMETALIBRARY:CCMSLIB00000846803 NCGC00168902-03!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CCMSLIB00000845303 465.102 0.922 0.004 8.596 10 863 465.098 0 178.382 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 OC[C@H]1O[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@H]1O M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Shikimates and Phenylpropanoids Flavonoids Flavonols OVSQVDMCBVZWGM-DTGCRPNFSA-N mzspec:OMETALIBRARY:CCMSLIB00000845303 NCGC00169163-02!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid CCMSLIB00000847898 477.102 0.861 0.003 6.269 6 883 477.099 0 192.722 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C22H20O12/c1-31-19-13(33-22-18(28)16(26)17(27)20(34-22)21(29)30)7-12-14(15(19)25)10(24)6-11(32-12)8-2-4-9(23)5-3-8/h2-7,16-18,20,22-23,25-28H,1H3,(H,29,30)/t16-,17-,18+,20-,22+/m0/s1 COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C3OC(=CC(=O)C3=C1O)C4=CC=C(O)C=C4 M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Shikimates and Phenylpropanoids Flavonoids Flavones GVEZRDBRYNJUDQ-QSUZLTIMSA-N mzspec:OMETALIBRARY:CCMSLIB00000847898 NCGC00384521-01!2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CCMSLIB00000848857 479.118 0.820 0.003 6.306 6 889 479.115 0 187.061 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C22H22O12/c1-31-9-5-12(26)15-13(6-9)32-20(8-2-3-10(24)11(25)4-8)21(17(15)28)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3 COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O)=C(OC2=C1)C4=CC(O)=C(O)C=C4 M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Shikimates and Phenylpropanoids Flavonoids Flavonols PHEWILLIAJUBQE-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000848857 NCGC00168839-02!(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one [IIN-based: Match] CCMSLIB00005723108 481.316 0.744 0.004 8.306 15 897 481.312 0 180.994 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15?,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1 CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C [M+H]+ 1.000 LC-ESI Positive Orbitrap Terpenoids Steroids Ecdysteroids NKDFYOWSKOHCCO-MQMWGCQISA-N mzspec:OMETALIBRARY:CCMSLIB00005723108 NCGC00180259-02!2-(hydroxymethyl)-6-[4-[(2S,3S)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol CCMSLIB00000848475 503.190 0.788 0.016 31.780 12 927 503.206 0 186.017 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20?,21?,22?,23?,24-,26?/m1/s1 COC1=C2O[C@@H]([C@H](CO)C2=CC(\C=C\CO)=C1)C3=CC(OC)=C(OC4OC(CO)C(O)C(O)C4O)C=C3 M-H2O+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Shikimates and Phenylpropanoids Lignans Neolignans SPWHQAUMLDQOFU-LWZOEEAQSA-N mzspec:OMETALIBRARY:CCMSLIB00000848475 NCGC00180115-02!5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one CCMSLIB00000847467 565.155 0.875 0.001 1.836 18 1030 565.154 0 162.055 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2 OCC1OC(C(O)C(O)C1O)C2=C(O)C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C(C5OCC(O)C(O)C5O)=C2O M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Shikimates and Phenylpropanoids Flavonoids Flavones MMDUKUSNQNWVET-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000847467 NCGC00168820-02!5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one CCMSLIB00000849017 579.171 0.725 0.001 1.792 7 1054 579.170 0 184.166 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1 C[C@@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=C(O3)C5=CC=C(O)C=C5)[C@H](O)[C@H](O)[C@H]1O M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Shikimates and Phenylpropanoids Flavonoids Flavonols PUPKKEQDLNREIM-QNSQPKOQSA-N mzspec:OMETALIBRARY:CCMSLIB00000849017 NCGC00169359-03!5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one CCMSLIB00000848136 581.186 0.765 0.001 1.680 10 1061 581.185 0 199.597 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16?,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C(=O)CC(O4)C5=CC=C(O)C=C5)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Shikimates and Phenylpropanoids Flavonoids Flavanones HXTFHSYLYXVTHC-TUURGLJWSA-N mzspec:OMETALIBRARY:CCMSLIB00000848136 NCGC00163634-02![(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate CCMSLIB00000849018 595.144 0.961 0.000 0.000 11 1093 595.144 0 209.778 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1 O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC3=C(OC4=C(C3=O)C(O)=CC(O)=C4)C5=CC=C(O)C=C5)[C@H](O)[C@H]1O M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Shikimates and Phenylpropanoids Flavonoids Flavonols DVGGLGXQSFURLP-VWMSDXGPSA-N mzspec:OMETALIBRARY:CCMSLIB00000849018 NCGC00385337-01!2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one CCMSLIB00000848699 595.165 0.970 0.000 0.000 11 1094 595.165 0 182.141 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(OC4=C3)C5=CC(O)=C(O)C=C5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Shikimates and Phenylpropanoids Flavonoids Flavones MGYBYJXAXUBTQF-FOBVWLSUSA-N mzspec:OMETALIBRARY:CCMSLIB00000848699 NCGC00385832-01!5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one CCMSLIB00000848161 595.165 0.911 0.000 0.000 21 1096 595.165 0 159.965 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C27H30O15/c28-5-11-17(32)21(36)23(38)26(41-11)14-19(34)13-16(31)10(8-1-3-9(30)4-2-8)7-40-25(13)15(20(14)35)27-24(39)22(37)18(33)12(6-29)42-27/h1-4,7,11-12,17-18,21-24,26-30,32-39H,5-6H2 OCC1OC(C(O)C(O)C1O)C2=C(O)C(C3OC(CO)C(O)C(O)C3O)=C4OC=C(C(=O)C4=C2O)C5=CC=C(O)C=C5 M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Shikimates and Phenylpropanoids Isoflavonoids Isoflavones ISNRVVKKHPECQN-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000848161 NCGC00385703-01!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one CCMSLIB00000848846 611.160 0.906 0.000 0.000 10 1125 611.160 0 175.448 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,23+,26+,27-/m0/s1 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C5=CC=C(O)C(O)=C5)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Shikimates and Phenylpropanoids Flavonoids Flavonols IKGXIBQEEMLURG-IEBISRBZSA-N mzspec:OMETALIBRARY:CCMSLIB00000848846 NCGC00180851-02!5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one CCMSLIB00000847608 625.176 0.705 0.004 6.444 8 1150 625.172 0 183.881 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19-,21+,22-,23+,24+,27+,28-/m0/s1 COC1=C(O)C=CC(=C1)C2=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)C(=O)C5=C(O2)C=C(O)C=C5O M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Shikimates and Phenylpropanoids Flavonoids Flavonols UIDGLYUNOUKLBM-ZLADREHTSA-N mzspec:OMETALIBRARY:CCMSLIB00000847608 NCGC00380680-01!5-hydroxy-3-[(2S,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one [IIN-based: Match] CCMSLIB00005721099 727.209 0.863 0.002 2.770 10 1337 727.211 0 176.287 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C32H38O19/c1-10-19(37)22(40)24(42)30(45-10)46-13-6-14(36)18-15(7-13)47-27(11-2-4-12(35)5-3-11)29(21(18)39)51-32-26(44)28(17(9-34)49-32)50-31-25(43)23(41)20(38)16(8-33)48-31/h2-7,10,16-17,19-20,22-26,28,30-38,40-44H,8-9H2,1H3/t10-,16+,17-,19-,20+,22+,23-,24+,25+,26+,28-,30-,31-,32-/m0/s1 C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)=C(OC3=C2)C6=CC=C(O)C=C6)[C@H](O)[C@H](O)[C@H]1O [M+H]+ 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavonols LKVIDBLGZHMPCV-HLAATANNSA-N mzspec:OMETALIBRARY:CCMSLIB00005721099 NCGC00169848-02!3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CCMSLIB00000846710 741.223 0.943 0.003 4.035 16 1347 741.226 0 173.474 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3 CC1OC(OCC2OC(OC3=C(OC4=C(C3=O)C(O)=CC(O)=C4)C5=CC=C(O)C=C5)C(OC6OC(C)C(O)C(O)C6O)C(O)C2O)C(O)C(O)C1O M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Shikimates and Phenylpropanoids Flavonoids Flavonols WRXVPTMENPZUIZ-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000846710 NCGC00180410-02!3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CCMSLIB00000845960 743.203 0.959 0.003 4.024 19 1350 743.206 0 171.495 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C32H38O20/c1-10-19(38)23(42)27(52-31-28(44)32(45,8-33)9-47-31)30(48-10)46-7-17-20(39)22(41)24(43)29(50-17)51-26-21(40)18-15(37)5-12(34)6-16(18)49-25(26)11-2-3-13(35)14(36)4-11/h2-6,10,17,19-20,22-24,27-31,33-39,41-45H,7-9H2,1H3/t10-,17+,19-,20+,22-,23+,24+,27+,28-,29-,30+,31-,32+/m0/s1 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C3=O)C(O)=CC(O)=C4)C5=CC(O)=C(O)C=C5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H](O)[C@H]1O M+H 1.000 LC-ESI positive Maxis II HD Q-TOF Bruker Shikimates and Phenylpropanoids Flavonoids Flavonols KZJQLAODESHSCC-LCGCZILPSA-N mzspec:OMETALIBRARY:CCMSLIB00000845960 NCGC00380766-01!1,5,8-trihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one [IIN-based on: CCMSLIB00000847255] CCMSLIB00005721544 867.159 0.879 0.120 138.377 7 1463 867.279 0 59.252 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(30-11)28-6-3-9(23)12-10(4-6)29-18-8(22)2-1-7(21)13(18)15(12)25/h1-4,11,14,16-17,19-24,26-27H,5H2/t11-,14-,16+,17-,19-/m1/s1 OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)C4=C(O)C=CC(O)=C4O3)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O [2M+Na]+ 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Xanthones Plant xanthones IOJCAEBIAPRCCI-FJMCMGCSSA-N mzspec:OMETALIBRARY:CCMSLIB00005721544 NCGC00169650-03!5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one [IIN-based on: CCMSLIB00000848866] CCMSLIB00005721166 1129.300 0.872 0.010 11.458 17 1564 1129.310 0 165.200 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2 OCC1OC(C(O)C(O)C1O)C2=C3OC(=CC(=O)C3=C(O)C(C4OCC(O)C(O)C4O)=C2O)C5=CC=C(O)C=C5 [2M+H]+ 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavones OVMFOVNOXASTPA-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00005721166 PE(16:0/0:0); [M+H]+ C21H45N1O7P1 CCMSLIB00010099335 454.293 0.821 0.005 11.017 8 846 454.288 0 292.021 specs_ms.mgf PNNL-LIPIDS-POSITIVE N/A N/A M+H 1.000 LC-ESI Positive HCD; Velos N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00010099335 PC(16:1/0:0); [M+H]+ C24H49N1O7P1 CCMSLIB00003126792 493.317 0.731 0.007 14.228 9 913 493.324 0 289.037 specs_ms.mgf PNNL-LIPIDS-POSITIVE N/A N/A M+H 1.000 LC-ESI Positive CID; Velos N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00003126792 PC(0:0/16:0); [M+H]+ C24H51N1O7P1 CCMSLIB00010066640 496.340 0.914 0.003 6.026 15 916 496.337 0 293.323 specs_ms.mgf PNNL-LIPIDS-POSITIVE N/A N/A M+H 1.000 LC-ESI Positive HCD; Velos N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00010066640 PC(18:3/0:0); [M+H]+ C26H49N1O7P1 CCMSLIB00010089963 518.325 0.841 0.004 7.772 8 948 518.321 0 272.779 specs_ms.mgf PNNL-LIPIDS-POSITIVE N/A N/A M+H 1.000 LC-ESI Positive HCD; Velos N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00010089963 PC(18:2/0:0); [M+H]+ C26H51N1O7P1 CCMSLIB00010056242 520.340 0.924 0.003 5.865 10 950 520.337 0 286.088 specs_ms.mgf PNNL-LIPIDS-POSITIVE N/A N/A M+H 1.000 LC-ESI Positive HCD; Lumos N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00010056242 PC(0:0/18:1); [M+H]+ C26H53N1O7P1 CCMSLIB00010055490 522.356 0.933 0.003 5.725 9 955 522.353 0 299.728 specs_ms.mgf PNNL-LIPIDS-POSITIVE N/A N/A M+H 1.000 LC-ESI Positive HCD; Lumos N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00010055490 PC(0:0/18:0); [M+H]+ C26H55N1O7P1 CCMSLIB00010055776 524.372 0.939 0.003 5.703 13 957 524.369 0 314.775 specs_ms.mgf PNNL-LIPIDS-POSITIVE N/A N/A M+H 1.000 LC-ESI Positive HCD; Lumos N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00010055776 PC(19:1/0:0); [M+H]+ C27H55N1O7P1 CCMSLIB00010094317 536.372 0.875 0.003 5.576 7 974 536.369 0 322.028 specs_ms.mgf PNNL-LIPIDS-POSITIVE N/A N/A M+H 1.000 LC-ESI Positive HCD; Velos N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00010094317 PC(16:0/9:0(COOH)); [M+H]+ C33H65N1O10P1 CCMSLIB00010086988 666.435 0.919 0.000 0.000 6 1238 666.435 0 325.282 specs_ms.mgf PNNL-LIPIDS-POSITIVE N/A N/A M+H 1.000 LC-ESI Positive HCD; Velos N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00010086988 GalCer(d18:2/16:1); [M+H]+ C40H74N1O8 CCMSLIB00010076400 696.541 0.888 0.002 2.892 17 1293 696.543 0 415.273 specs_ms.mgf PNNL-LIPIDS-POSITIVE N/A N/A M+H 1.000 LC-ESI Positive HCD; Velos N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00010076400 PC(16:0/18:2); [M+H]+ C42H81N1O8P1 CCMSLIB00010076096 758.570 0.953 0.003 3.943 9 1359 758.573 0 559.328 specs_ms.mgf PNNL-LIPIDS-POSITIVE N/A N/A M+H 1.000 LC-ESI Positive HCD; Velos N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00010076096 PC(17:1/18:1); [M+H]+ C43H83N1O8P1 CCMSLIB00010094387 772.586 0.912 0.031 40.133 6 1375 772.555 0 391.393 specs_ms.mgf PNNL-LIPIDS-POSITIVE N/A N/A M+H 1.000 LC-ESI Positive HCD; Velos N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00010094387 PC(17:0/18:1); [M+H]+ C43H85N1O8P1 CCMSLIB00010068957 774.601 0.828 0.034 43.889 6 1378 774.567 0 560.219 specs_ms.mgf PNNL-LIPIDS-POSITIVE N/A N/A M+H 1.000 LC-ESI Positive CID; Velos N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00010068957 PC(18:3/18:3); [M+H]+ C44H77N1O8P1 CCMSLIB00010070471 778.539 0.961 0.003 3.841 7 1384 778.542 0 560.936 specs_ms.mgf PNNL-LIPIDS-POSITIVE N/A N/A M+H 1.000 LC-ESI Positive CID; Velos N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00010070471 PC(O-18:0/20:5); [M+H]+ C46H85N1O7P1 CCMSLIB00010058293 794.606 0.859 0.069 86.874 7 1397 794.537 0 363.388 specs_ms.mgf PNNL-LIPIDS-POSITIVE N/A N/A M+H 1.000 LC-ESI Positive HCD; Velos N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00010058293 Elkosin CCMSLIB00011905997 279.091 0.898 0.012 42.973 8 245 279.079 0 155.424 specs_ms.mgf TUEBINGEN-NATURAL-PRODUCT-COLLECTION N/A CC1=CC(=NC(=N1)C)NS(=O)(=O)C2=CC=C(C=C2)N M+H 1.000 ESI Positive Orbitrap Alkaloids Nicotinic acid alkaloids YZMCKZRAOLZXAZ-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00011905997 Catechin CCMSLIB00011905970 291.086 0.947 0.011 37.742 8 287 291.075 0 154.733 specs_ms.mgf TUEBINGEN-NATURAL-PRODUCT-COLLECTION N/A C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O M+H 1.000 ESI Positive Orbitrap Shikimates and Phenylpropanoids Flavonoids Flavan-3-ols PFTAWBLQPZVEMU-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00011905970 Catechin CCMSLIB00011905970 291.086 0.931 0.011 37.742 7 288 291.075 0 161.518 specs_ms.mgf TUEBINGEN-NATURAL-PRODUCT-COLLECTION N/A C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O M+H 1.000 ESI Positive Orbitrap Shikimates and Phenylpropanoids Flavonoids Flavan-3-ols PFTAWBLQPZVEMU-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00011905970 Isoquercitrin CCMSLIB00000078906 465.103 0.940 0.005 10.761 9 863 465.098 0 178.382 specs_ms.mgf GNPS-NIH-CLINICALCOLLECTION1 N/A OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O [M+H] 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavonols OVSQVDMCBVZWGM-QSOFNFLRSA-N mzspec:OMETALIBRARY:CCMSLIB00000078906 RUTIN CCMSLIB00000079258 611.161 0.899 0.001 1.698 11 1125 611.160 0 175.448 specs_ms.mgf GNPS-NIH-CLINICALCOLLECTION1 N/A C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O [M+H] 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavonols IKGXIBQEEMLURG-NVPNHPEKSA-N mzspec:OMETALIBRARY:CCMSLIB00000079258 3-Hydroxytyramine VF-NPL-QEHF003306 154.086 0.981 0.022 144.481 6 10 154.064 0 17.659 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 OC1=CC=C(C=C1O)CCN M+H 1.000 ESI Positive ESI-QFT Alkaloids Tyrosine alkaloids Phenylethylamines VYFYYTLLBUKUHU-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF003306 TRYPTOPHAN VF-NPL-QEHF003477 205.097 0.968 0.017 83.623 6 60 205.080 0 34.868 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 O=C(O)C(N)CC1=CNC=2C=CC=CC21 M+H 1.000 ESI Positive ESI-QFT Amino acids and Peptides Small peptides Aminoacids QIVBCDIJIAJPQS-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF003477 3',4',5,7-tetrahydroxyflavone VF-NPL-QEHF000180 287.055 0.886 0.012 41.887 7 279 287.043 0 210.262 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 M+H 1.000 ESI Positive ESI-QFT Shikimates and Phenylpropanoids Flavonoids Flavones IQPNAANSBPBGFQ-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF000180 Epicatechin VF-NPL-QTOF007587 291.086 0.959 0.011 38.791 7 287 291.075 0 154.733 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 M+H 1.000 ESI Positive LC-ESI-QTOF Shikimates and Phenylpropanoids Flavonoids Flavan-3-ols PFTAWBLQPZVEMU-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QTOF007587 Epicatechin VF-NPL-QTOF007587 291.086 0.945 0.011 38.791 7 288 291.075 0 161.518 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 M+H 1.000 ESI Positive LC-ESI-QTOF Shikimates and Phenylpropanoids Flavonoids Flavan-3-ols PFTAWBLQPZVEMU-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QTOF007587 Quercetin VF-NPL-QTOF009451 303.050 0.843 0.011 35.950 6 332 303.039 0 178.889 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 M+H 1.000 ESI Positive LC-ESI-QTOF Shikimates and Phenylpropanoids Flavonoids Flavonols REFJWTPEDVJJIY-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QTOF009451 feruloyltyramine VF-NPL-QEHF001186 314.139 0.795 0.011 34.001 6 359 314.128 0 194.737 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+ OC(=NCCC1=CC=C(O)C=C1)C=CC2=CC=C(O)C(OC)=C2 M+H 1.000 ESI Positive ESI-QFT Amino acids and Peptides|Shikimates and Phenylpropanoids Phenylpropanoids (C6-C3) Cinnamic acid amides NPNNKDMSXVRADT-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF001186 (E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide VF-NPL-QTOF002057 330.134 0.863 0.010 28.841 6 421 330.124 0 177.154 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+ OC(=NCC(O)C1=CC=C(O)C=C1)C=CC2=CC=C(O)C(OC)=C2 M+H 1.000 ESI Positive LC-ESI-QTOF Amino acids and Peptides|Shikimates and Phenylpropanoids Phenylpropanoids (C6-C3) Cinnamic acid amides VJSCHQMOTSXAKB-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QTOF002057 methyl (1S,4aS,6R,7R,7aR)-5,6-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate VF-NPL-QTOF008488 407.155 0.892 0.007 16.640 9 690 407.148 0 75.188 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C17H26O11/c1-5-8-9(12(21)10(5)19)6(15(24)25-2)4-26-16(8)28-17-14(23)13(22)11(20)7(3-18)27-17/h4-5,7-14,16-23H,3H2,1-2H3/t5-,7-,8-,9-,10-,11-,12?,13+,14-,16+,17+/m1/s1 O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)C(O)C3C M+H 1.000 ESI Positive LC-ESI-QTOF Terpenoids Monoterpenoids Iridoids monoterpenoids QDEYKGKBMCIYCT-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QTOF008488 3-Genistein-8-C-glucoside VF-NPL-QEHF005936 433.113 0.889 0.006 13.669 9 792 433.107 0 175.825 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C21H20O10/c22-6-13-17(27)18(28)19(29)21(31-13)15-12(25)5-11(24)14-16(26)10(7-30-20(14)15)8-1-3-9(23)4-2-8/h1-5,7,13,17-19,21-25,27-29H,6H2 O=C1C(=COC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=CC4 M+H 1.000 ESI Positive ESI-QFT N/A N/A N/A HIWJJOYYZFELEZ-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF005936 apigenin-7-O-glucuronide VF-NPL-QEHF011848 447.092 0.889 0.005 11.604 6 825 447.087 0 189.144 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C=4C=CC(O)=CC4)C(O)C(O)C1O M+H 1.000 ESI Positive ESI-QFT Shikimates and Phenylpropanoids Flavonoids Flavones JBFOLLJCGUCDQP-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF011848 4-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one VF-NPL-QEHF006928 449.108 0.868 0.005 10.736 6 833 449.103 0 188.316 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)31-14-5-9(23)4-13-17(14)10(6-16(26)30-13)8-1-2-11(24)12(25)3-8/h1-6,15,18-25,27-29H,7H2/t15-,18-,19+,20-,21-/m1/s1 O=C1OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2C(=C1)C=4C=CC(O)=C(O)C4 M+H 1.000 ESI Positive ESI-QFT Shikimates and Phenylpropanoids Coumarins Simple coumarins VAPVFWUBNBLVMB-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF006928 Kaempferol 3-glucuronide VF-NPL-QEHF015126 463.087 0.819 0.004 8.831 6 860 463.083 0 179.818 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1 O=C(O)C1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=CC4)C(O)C(O)C1O M+H 1.000 ESI Positive ESI-QFT Shikimates and Phenylpropanoids Flavonoids Flavonols FNTJVYCFNVUBOL-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF015126 hyperoside VF-NPL-QTOF008022 465.103 0.792 0.005 10.367 8 863 465.098 0 178.382 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 M+H 1.000 ESI Positive LC-ESI-QTOF Shikimates and Phenylpropanoids Flavonoids Flavonols OVSQVDMCBVZWGM-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QTOF008022 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid VF-NPL-QEHF011836 477.103 0.925 0.004 7.868 9 883 477.099 0 192.722 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C22H20O12/c1-31-19-13(33-22-18(28)16(26)17(27)20(34-22)21(29)30)7-12-14(15(19)25)10(24)6-11(32-12)8-2-4-9(23)5-3-8/h2-7,16-18,20,22-23,25-28H,1H3,(H,29,30)/t16-,17-,18+,20-,22+/m0/s1 O=C(O)C1OC(OC2=CC=3OC(=CC(=O)C3C(O)=C2OC)C=4C=CC(O)=CC4)C(O)C(O)C1O M+H 1.000 ESI Positive ESI-QFT Shikimates and Phenylpropanoids Flavonoids Flavones GVEZRDBRYNJUDQ-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF011836 Isorhamnetin 3-galactoside VF-NPL-QEHF015252 479.118 0.732 0.003 7.134 6 889 479.115 0 187.061 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3 O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(OC)C4 M+H 1.000 ESI Positive ESI-QFT Shikimates and Phenylpropanoids Flavonoids Flavonols CQLRUIIRRZYHHS-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF015252 (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one VF-NPL-QTOF001094 481.316 0.722 0.004 8.306 15 897 481.312 0 180.994 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15?,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1 O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CCC(O)(C)C)C4(C)CC(O)C(O)CC14 M+H 1.000 ESI Positive LC-ESI-QTOF Terpenoids Steroids Ecdysteroids NKDFYOWSKOHCCO-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QTOF001094 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one VF-NPL-QEHF018079 565.155 0.857 0.001 2.052 16 1030 565.154 0 162.055 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2 O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3O)C4OCC(O)C(O)C4O)C=5C=CC(O)=CC5 M+H 1.000 ESI Positive ESI-QFT Shikimates and Phenylpropanoids Flavonoids Flavones OVMFOVNOXASTPA-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF018079 naringin VF-NPL-QTOF009084 581.187 0.705 0.002 2.625 11 1061 581.185 0 199.597 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1 M+H 1.000 ESI Positive LC-ESI-QTOF Shikimates and Phenylpropanoids Flavonoids Flavanones DFPMSGMNTNDNHN-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QTOF009084 tiliroside VF-NPL-QEHF015148 595.145 0.956 0.001 1.026 13 1093 595.144 0 209.778 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1 O=C(OCC1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=CC4)C(O)C(O)C1O)C=CC5=CC=C(O)C=C5 M+H 1.000 ESI Positive ESI-QFT Shikimates and Phenylpropanoids Flavonoids Flavonols DVGGLGXQSFURLP-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF015148 kaempferol-3-O-rutinoside VF-NPL-QTOF008207 595.166 0.905 0.001 1.333 7 1094 595.165 0 182.141 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3 O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 M+H 1.000 ESI Positive LC-ESI-QTOF Shikimates and Phenylpropanoids Flavonoids Flavonols RTATXGUCZHCSNG-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QTOF008207 apigenin 6,8-digalactoside VF-NPL-QEHF004939 595.166 0.783 0.001 1.231 16 1096 595.165 0 159.965 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2 O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 M+H 1.000 ESI Positive ESI-QFT Shikimates and Phenylpropanoids Flavonoids Flavones FIAAVMJLAGNUKW-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF004939 Rutin VF-NPL-QTOF009582 611.161 0.833 0.001 1.198 6 1125 611.160 0 175.448 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(O)C5 M+H 1.000 ESI Positive LC-ESI-QTOF Shikimates and Phenylpropanoids Flavonoids Flavonols IKGXIBQEEMLURG-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QTOF009582 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one VF-NPL-QEHF015360 611.161 0.855 0.267 437.420 6 1126 611.428 0 283.384 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C27H30O16/c1-38-10-5-13(31)17-15(6-10)40-23(9-2-3-11(29)12(30)4-9)24(20(17)35)42-27-25(21(36)19(34)16(7-28)41-27)43-26-22(37)18(33)14(32)8-39-26/h2-6,14,16,18-19,21-22,25-34,36-37H,7-8H2,1H3/t14-,16-,18+,19-,21+,22-,25-,26+,27+/m1/s1 O=C1C(OC2OC(CO)C(O)C(O)C2OC3OCC(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=C(O)C5 M+H 1.000 ESI Positive ESI-QFT Shikimates and Phenylpropanoids Flavonoids Flavonols UKZBYNNIKTZZLT-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF015360 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one VF-NPL-QEHF015502 625.176 0.725 0.004 6.932 9 1150 625.172 0 183.881 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16?,18-,19?,21+,22?,23+,24?,27+,28?/m0/s1 O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(OC)C5 M+H 1.000 ESI Positive ESI-QFT Shikimates and Phenylpropanoids Flavonoids Flavonols UIDGLYUNOUKLBM-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF015502 ACARBOSE VF-NPL-QEHF028093 663.282 0.726 0.173 261.153 13 1234 663.455 0 500.523 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 O=CC(O)C(O)C(OC1OC(CO)C(OC2OC(C)C(NC3C=C(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CO M+NH4 1.000 ESI Positive ESI-QFT N/A N/A N/A CEMXHAPUFJOOSV-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF028093 5-hydroxy-3-[(2S,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one VF-NPL-QEHF024799 727.208 0.906 0.003 4.113 11 1337 727.211 0 176.287 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C32H38O19/c1-10-19(37)22(40)24(42)30(45-10)46-13-6-14(36)18-15(7-13)47-27(11-2-4-12(35)5-3-11)29(21(18)39)51-32-26(44)28(17(9-34)49-32)50-31-25(43)23(41)20(38)16(8-33)48-31/h2-7,10,16-17,19-20,22-26,28,30-38,40-44H,8-9H2,1H3/t10-,16+,17-,19-,20+,22+,23-,24+,25+,26+,28-,30-,31-,32-/m0/s1 O=C1C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C2O)=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C14)C=6C=CC(O)=CC6 M+H 1.000 ESI Positive ESI-QFT Shikimates and Phenylpropanoids Flavonoids Flavonols LKVIDBLGZHMPCV-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF024799 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one VF-NPL-QEHF015064 741.224 0.917 0.002 3.211 18 1347 741.226 0 173.474 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3 O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=CC6 M+H 1.000 ESI Positive ESI-QFT Shikimates and Phenylpropanoids Flavonoids Flavonols WRXVPTMENPZUIZ-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF015064 Loliolide [IIN-based: Match] CCMSLIB00005489661 197.116 0.731 0.017 86.235 7 45 197.099 0 173.077 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A CC1(CC(CC2(C1=CC(=O)O2)C)O)C [M+H]+ 1.000 LC-ESI Positive Orbitrap Terpenoids Apocarotenoids Apocarotenoids (β-) XEVQXKKKAVVSMW-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00005489661 Spectral Match to Dibutyl phthalate from NIST14 [IIN-based: Match] CCMSLIB00005489864 279.159 0.988 0.012 42.963 6 248 279.147 0 320.237 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M+H]+ 1.000 LC-ESI Positive qTof N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489864 Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based: Match] CCMSLIB00005489365 281.247 0.722 0.012 42.752 9 257 281.235 0 354.897 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M-2H2O+H]+ 1.000 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489365 Spectral Match to Octadecanamide from NIST14 [IIN-based on: CCMSLIB00003134882] CCMSLIB00005489742 284.294 0.878 0.011 38.752 7 263 284.283 0 386.401 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M+H]+ 1.000 LC-ESI Positive qTof N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489742 Spectral Match to Sulfachloropyridazine from NIST14 [IIN-based: Match] CCMSLIB00005489345 285.023 0.829 0.014 49.145 7 265 285.009 0 172.572 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M+H]+ 1.000 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489345 Spectral Match to 13-Docosenamide, (Z)- from NIST14 [IIN-based on: CCMSLIB00003139957] CCMSLIB00005489407 338.342 0.742 0.009 26.608 9 474 338.333 0 402.107 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M+H]+ 1.000 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489407 NCGC00347704-02_C24H32O7_2H-Oxireno[1,10a]phenanthro[3,2-b]furan-10(11bH)-one, 5,7-bis(acetyloxy)-3,3a,4,5,6,7,7a,7b,8,8a-decahydro-4,4,7a,11-tetramethyl-, (1aS,3aR,5S,7S,7aR,7bS,8aR,11bR)- [IIN-based: Match] CCMSLIB00005489740 415.212 0.970 0.006 14.479 6 728 415.206 0 267.966 specs_ms.mgf GNPS-IIMN-PROPOGATED InChI=1S/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3/t14-,15-,16+,17+,18+,20-,23-,24+/m1/s1 CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]34O[C@@H]3C/5=C(C)/C(=O)O[C@@H]5C[C@@H]24)C1(C)C [M+H]+ 1.000 LC-ESI Positive qTof Terpenoids Diterpenoids Abietane diterpenoids YOELDOOOBJSHSZ-SRFZOMHBSA-N mzspec:OMETALIBRARY:CCMSLIB00005489740 NCGC00347704-02_C24H32O7_2H-Oxireno[1,10a]phenanthro[3,2-b]furan-10(11bH)-one, 5,7-bis(acetyloxy)-3,3a,4,5,6,7,7a,7b,8,8a-decahydro-4,4,7a,11-tetramethyl-, (1aS,3aR,5S,7S,7aR,7bS,8aR,11bR)- [IIN-based on: CCMSLIB00000853048] CCMSLIB00005489497 432.238 0.935 0.005 11.579 7 791 432.233 0 275.743 specs_ms.mgf GNPS-IIMN-PROPOGATED InChI=1S/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3/t14-,15-,16+,17+,18+,20-,23-,24+/m1/s1 CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]34O[C@@H]3C/5=C(C)/C(=O)O[C@@H]5C[C@@H]24)C1(C)C [M+NH4]+ 1.000 LC-ESI Positive Orbitrap Terpenoids Diterpenoids Abietane diterpenoids YOELDOOOBJSHSZ-SRFZOMHBSA-N mzspec:OMETALIBRARY:CCMSLIB00005489497 Spectral Match to Lyso-PC(16:0) from NIST14 [IIN-based: Match] CCMSLIB00005489375 496.341 0.895 0.004 8.055 12 916 496.337 0 293.323 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M+H]+ 1.000 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489375 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 [IIN-based: Match] CCMSLIB00005489861 522.355 0.970 0.002 3.739 18 955 522.353 0 299.728 specs_ms.mgf GNPS-IIMN-PROPOGATED InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1 N/ACCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC [M+H]+ 1.000 LC-ESI Positive qTof N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489861 Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14 [IIN-based: Match] CCMSLIB00005489470 524.371 0.753 0.002 3.725 6 957 524.369 0 314.775 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M+H]+ 1.000 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489470 Spectral Match to 13-Docosenamide, (Z)- from NIST14 [IIN-based: Match] CCMSLIB00005489408 675.677 0.788 0.002 2.981 12 1260 675.679 0 402.870 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [2M+H]+ 1.000 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489408 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 [IIN-based: Match] CCMSLIB00005489734 758.569 0.972 0.004 5.310 9 1359 758.573 0 559.328 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [2M-3H2O+2H]2+ 1.000 LC-ESI Positive qTof N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489734 NCGC00160232-01!VERBENALIN CCMSLIB00000078768 389.145 0.719 0.008 20.547 8 627 389.137 0 113.588 specs_ms.mgf GNPS-PRESTWICKPHYTOCHEM N/A COC(=O)C1=COC(O[C@H]2OC(CO)[C@H](O)C(O)C2O)[C@@H]3[C@@H](C)CC(=O)[C@@H]13 M+H 1.000 LC-ESI Positive qTOF Terpenoids Monoterpenoids Iridoids monoterpenoids HLXRWTJXGMHOFN-OGMVVHKOSA-N mzspec:OMETALIBRARY:CCMSLIB00000078768 MAG EMBL-MCF_spec325951 357.301 0.740 0.009 24.086 9 534 357.292 0 317.773 specs_ms.mgf EMBL-MCF InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O M+H 1.000 ESI Positive LC-ESI-QFT Fatty acids Glycerolipids Monoacylglycerols RZRNAYUHWVFMIP-KTKRTIGZSA-N mzspec:OMETALIBRARY:EMBL-MCF_spec325951 LysoPC(0:0/18:0) EMBL-MCF_spec324633 524.372 0.857 0.003 5.471 8 957 524.369 0 314.775 specs_ms.mgf EMBL-MCF InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C M+H 1.000 ESI Positive LC-ESI-QFT N/A N/A N/A IQGPMZRCLCCXAG-RUZDIDTESA-N mzspec:OMETALIBRARY:EMBL-MCF_spec324633 """Candidate Dihydroxylated bile acid (delta mass -54.9582; sirius atomic difference: -2C, 3H, 1N, -3O; buddy atomic difference: -2C, 3H, 1N, -3O)"" M+H" OMETA4785691131ba-42a0efa590f2 338.342 0.712 0.009 26.608 10 474 338.333 0 402.107 specs_ms.mgf GNPS-BILE-ACID-MODIFICATIONS-2 N/A 0.000 LC-ESI-Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:OMETA4785691131ba-42a0efa590f2 """Candidate Trihydroxylated bile acid (delta mass -56.0264; sirius atomic difference: -5C, -2H, -1O; buddy atomic difference: -3C, -4H, -1O)"" M+H" OMETA4785691131ba-b8793bd95354 353.268 0.767 0.008 22.633 11 519 353.260 0 269.563 specs_ms.mgf GNPS-BILE-ACID-MODIFICATIONS-2 N/A 0.000 LC-ESI-Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:OMETA4785691131ba-b8793bd95354 """Candidate Dihydroxylated bile acid (delta mass -36.0215; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O; spectral library match to CCMSLIB00003134721, Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14)"" M+H" OMETA4785691131ba-ce871d69353a 357.278 0.763 0.014 39.121 8 534 357.292 0 317.773 specs_ms.mgf GNPS-BILE-ACID-MODIFICATIONS-2 N/A 0.000 LC-ESI-Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:OMETA4785691131ba-ce871d69353a """Candidate Monohydroxylated bile acid (delta mass 39.0119; sirius atomic difference: 2C, 1H, 1N; buddy atomic difference: 2C, 1H, 1N)"" M+H" OMETA4785691131ba-a6a976ef8086 416.317 0.727 0.041 98.520 6 731 416.358 0 454.087 specs_ms.mgf GNPS-BILE-ACID-MODIFICATIONS-2 N/A 0.000 LC-ESI-Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:OMETA4785691131ba-a6a976ef8086 """Candidate Nonhydroxylated bile acid (delta mass 64.0671; sirius atomic difference: 6C, 8H, -1O; buddy atomic difference: 6C, 8H, -1O)"" M+H" OMETA4785691131ba-578c816aafa7 425.377 0.739 0.005 11.766 12 769 425.372 0 393.288 specs_ms.mgf GNPS-BILE-ACID-MODIFICATIONS-2 N/A 0.000 LC-ESI-Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:OMETA4785691131ba-578c816aafa7 """Candidate Dihydroxylated bile acid (delta mass 131.0718; sirius atomic difference: 2C, 14H, 1N, 3O, 1P; buddy atomic difference: 9C, 9H, 1N)"" M+H" OMETA4785691131ba-9e2d2b877bc6 524.372 0.706 0.003 5.703 7 957 524.369 0 314.775 specs_ms.mgf GNPS-BILE-ACID-MODIFICATIONS-2 N/A 0.000 LC-ESI-Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:OMETA4785691131ba-9e2d2b877bc6 Candidate Trihydroxylated bile acid (delta mass 141.1219) M+H OMETA4785691131ba-e81d4c45129f 550.417 0.751 0.001 1.774 11 998 550.416 0 452.709 specs_ms.mgf GNPS-BILE-ACID-MODIFICATIONS-2 N/A 0.000 LC-ESI-Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:OMETA4785691131ba-e81d4c45129f """Candidate Trihydroxylated bile acid (delta mass 142.1309; sirius atomic difference: 16C, 14H, -4O; buddy atomic difference: 16C, 14H, -4O)"" M+H" OMETA4785691131ba-32a8b8e8eb82 551.426 0.752 0.001 1.882 11 1002 551.425 0 395.144 specs_ms.mgf GNPS-BILE-ACID-MODIFICATIONS-2 N/A 0.000 LC-ESI-Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:OMETA4785691131ba-32a8b8e8eb82 """Candidate Tetrahydroxylated bile acid (delta mass 143.1382; sirius atomic difference: 3C, 13H, 9N, -2O; buddy atomic difference: 14C, 13H, 3N, -5O)"" M+H" OMETA4785691131ba-7d36b888fb6c 568.428 0.888 0.000 0.000 16 1042 568.428 0 396.386 specs_ms.mgf GNPS-BILE-ACID-MODIFICATIONS-2 N/A 0.000 LC-ESI-Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:OMETA4785691131ba-7d36b888fb6c """Candidate Pentahydroxylated bile acid (delta mass 142.1314; sirius atomic difference: 16C, 14H, -4O; buddy atomic difference: 16C, 14H, -4O)"" M+H" OMETA4785691131ba-8710830e0e10 583.416 0.855 0.002 3.452 19 1066 583.414 0 345.121 specs_ms.mgf GNPS-BILE-ACID-MODIFICATIONS-2 N/A 0.000 LC-ESI-Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:OMETA4785691131ba-8710830e0e10 """Candidate Pentahydroxylated bile acid (delta mass 160.1408; sirius atomic difference: 16C, 16H, -3O; buddy atomic difference: 16C, 16H, -3O)"" M+H" OMETA4785691131ba-b87a1b71cb4b 601.425 0.830 0.000 0.000 17 1109 601.425 0 345.368 specs_ms.mgf GNPS-BILE-ACID-MODIFICATIONS-2 N/A 0.000 LC-ESI-Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:OMETA4785691131ba-b87a1b71cb4b Dopamine FiehnHILIC001898 154.087 0.954 0.023 146.065 6 10 154.064 0 17.659 specs_ms.mgf FIEHN_HILIC_LIBRARY InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 C1=C(CCN)C=C(C(=C1)O)O M+H 1.000 ESI Positive LC-ESI-QTOF Alkaloids Tyrosine alkaloids Phenylethylamines VYFYYTLLBUKUHU-UHFFFAOYSA-N mzspec:OMETALIBRARY:FiehnHILIC001898 Tyrosine FiehnHILIC002397 182.082 0.947 0.019 103.244 6 29 182.063 0 23.145 specs_ms.mgf FIEHN_HILIC_LIBRARY InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 C1=C(C=CC(=C1)O)C[C@@H](C(=O)O)N M+H 1.000 ESI Positive LC-ESI-QTOF Amino acids and Peptides Small peptides Aminoacids OUYCCCASQSFEME-QMMMGPOBSA-N mzspec:OMETALIBRARY:FiehnHILIC002397 Erucamide FiehnHILIC001919 338.342 0.757 0.009 27.781 10 474 338.333 0 402.107 specs_ms.mgf FIEHN_HILIC_LIBRARY InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9- CCCCCCCC/C=C\CCCCCCCCCCCC(=N)O M+H 1.000 ESI Positive LC-ESI-QTOF Fatty acids Fatty amides Primary amides UAUDZVJPLUQNMU-KTKRTIGZSA-N mzspec:OMETALIBRARY:FiehnHILIC001919 Vitexin FiehnHILIC000856 433.112 0.840 0.005 12.260 10 792 433.107 0 175.825 specs_ms.mgf FIEHN_HILIC_LIBRARY InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)O)O M+H 1.000 ESI Positive LC-ESI-QFT Shikimates and Phenylpropanoids Flavonoids Flavones SGEWCQFRYRRZDC-VPRICQMDSA-N mzspec:OMETALIBRARY:FiehnHILIC000856 Isoquercetrin FiehnHILIC002025 465.104 0.884 0.006 12.073 9 863 465.098 0 178.382 specs_ms.mgf FIEHN_HILIC_LIBRARY InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O)O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)O M+H 1.000 ESI Positive LC-ESI-QTOF Shikimates and Phenylpropanoids Flavonoids Flavonols OVSQVDMCBVZWGM-QSOFNFLRSA-N mzspec:OMETALIBRARY:FiehnHILIC002025 Naringin FiehnHILIC002171 581.187 0.779 0.002 4.096 9 1061 581.185 0 199.597 specs_ms.mgf FIEHN_HILIC_LIBRARY InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@@H](CO)O[C@H]2OC3=CC4=C(C(=C3)O)C(=O)C[C@@H](C5=CC=C(C=C5)O)O4)O)O)O)O)O M+H 1.000 ESI Positive LC-ESI-QTOF Shikimates and Phenylpropanoids Flavonoids Flavanones DFPMSGMNTNDNHN-ZPHOTFPESA-N mzspec:OMETALIBRARY:FiehnHILIC002171 Kaempferol 3-O-rutinoside FiehnHILIC002032 595.165 0.892 0.000 0.513 9 1094 595.165 0 182.141 specs_ms.mgf FIEHN_HILIC_LIBRARY InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C4=CC=C(C=C4)O)OC5=C(C(=CC(=C5)O)O)C3=O)O)O)O)O1)O)O)O M+H 1.000 ESI Positive LC-ESI-QTOF Shikimates and Phenylpropanoids Flavonoids Flavonols RTATXGUCZHCSNG-QHWHWDPRSA-N mzspec:OMETALIBRARY:FiehnHILIC002032 Rutin FiehnHILIC000750 611.160 0.833 0.000 0.399 8 1125 611.160 0 175.448 specs_ms.mgf FIEHN_HILIC_LIBRARY InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C4=CC(=C(C=C4)O)O)OC5=C(C(=CC(=C5)O)O)C3=O)O)O)O)O1)O)O)O M+H 1.000 ESI Positive LC-ESI-QFT Shikimates and Phenylpropanoids Flavonoids Flavonols IKGXIBQEEMLURG-NVPNHPEKSA-N mzspec:OMETALIBRARY:FiehnHILIC000750 Monoolein CCMSLIB00000479717 357.300 0.738 0.008 22.378 9 534 357.292 0 317.773 specs_ms.mgf GNPS-EMBL-MCF """InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-""" N/A M+H 1.000 DI-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00000479717 1-Palmitoyl-sn-glycero-3-phosphocholine CCMSLIB00000479566 496.340 0.885 0.003 6.026 11 916 496.337 0 293.323 specs_ms.mgf GNPS-EMBL-MCF """InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1""" N/A M+H 1.000 DI-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00000479566 1-Oleoyl-sn-glycero-3-phosphocholine CCMSLIB00000479565 522.356 0.905 0.003 5.725 9 955 522.353 0 299.728 specs_ms.mgf GNPS-EMBL-MCF """InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12-/t25-/m1/s1""" N/A M+H 1.000 DI-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00000479565 Sulfamethazine CCMSLIB00000078582 279.091 0.873 0.012 42.973 10 245 279.079 0 155.424 specs_ms.mgf GNPS-SELLECKCHEM-FDA-PART2 N/A C1=C(C=CC(=C1)S(NC2=NC(=CC(=N2)C)C)(=O)=O)N [M+H] 1.000 LC-ESI Positive qTof Alkaloids Nicotinic acid alkaloids ASWVTGNCAZCNNR-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000078582 Avobenzone (Parsol 1789) CCMSLIB00000078337 311.164 0.868 0.010 32.169 9 350 311.154 0 355.120 specs_ms.mgf GNPS-SELLECKCHEM-FDA-PART2 N/A C1=C(C=CC(=C1)C(CC(C2=CC=C(C=C2)C(C)(C)C)=O)=O)OC [M+H] 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Chalcones XNEFYCZVKIDDMS-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000078337 (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid MSBNK-Antwerp_Univ-METOX_P103603_EF88 182.081 0.943 0.018 99.976 6 29 182.063 0 23.145 specs_ms.mgf MASSBANK InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O M+H 1.000 ESI Positive LC-ESI-QTOF Amino acids and Peptides Small peptides Aminoacids OUYCCCASQSFEME-QMMMGPOBSA-N mzspec:OMETALIBRARY:MSBNK-Antwerp_Univ-METOX_P103603_EF88 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one ML002601 271.060 0.944 0.013 48.299 8 219 271.047 0 224.453 specs_ms.mgf MASSBANK InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 M+H 1.000 ESI Positive LC-ESI-ITFT Shikimates and Phenylpropanoids Flavonoids Flavones KZNIFHPLKGYRTM-UHFFFAOYSA-N mzspec:OMETALIBRARY:ML002601 2-[dodecyl(2-hydroxyethyl)amino]ethanol LU030803 274.274 0.732 0.012 44.173 6 230 274.262 0 248.450 specs_ms.mgf MASSBANK InChI=1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 CCCCCCCCCCCCN(CCO)CCO M+H 1.000 ESI Positive LC-ESI-QFT N/A N/A N/A NKFNBVMJTSYZDV-UHFFFAOYSA-N mzspec:OMETALIBRARY:LU030803 4-Amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide UF409901 279.091 0.966 0.012 42.973 9 245 279.079 0 155.424 specs_ms.mgf MASSBANK InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 M+H 1.000 ESI Positive LC-ESI-ITFT Alkaloids Nicotinic acid alkaloids ASWVTGNCAZCNNR-UHFFFAOYSA-N mzspec:OMETALIBRARY:UF409901 dibutyl benzene-1,2-dicarboxylate RP019902 279.159 0.970 0.012 43.291 6 248 279.147 0 320.237 specs_ms.mgf MASSBANK InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 CCCCOC(=O)c1ccccc1C(=O)OCCCC M+H 1.000 ESI Positive LC-ESI-QTOF Shikimates and Phenylpropanoids DOIRQSBPFJWKBE-UHFFFAOYSA-N mzspec:OMETALIBRARY:RP019902 (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid RP030402 279.232 0.819 0.012 42.624 9 250 279.220 0 11.368 specs_ms.mgf MASSBANK InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O M+H 1.000 ESI Positive LC-ESI-QTOF Fatty acids Fatty Acids and Conjugates Unsaturated fatty acids DTOSIQBPPRVQHS-PDBXOOCHSA-N mzspec:OMETALIBRARY:RP030402 4-amino-N-(6-chloropyridazin-3-yl)benzenesulfonamide AU100701 285.021 0.768 0.012 41.437 7 265 285.009 0 172.572 specs_ms.mgf MASSBANK InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15) c1cc(ccc1N)S(=O)(=O)Nc2ccc(nn2)Cl M+H 1.000 ESI Positive LC-ESI-QTOF Amino acids and Peptides XOXHILFPRYWFOD-UHFFFAOYSA-N mzspec:OMETALIBRARY:AU100701 Flacitran PN000113 287.053 0.846 0.010 34.871 6 279 287.043 0 210.262 specs_ms.mgf MASSBANK InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H OC1=CC(O)=C2C(=O)C=C(OC2(=C1))C3=CC=C(O)C(O)=C3 M+H 1.000 ESI Positive ESI-TOF Shikimates and Phenylpropanoids Flavonoids Flavones IQPNAANSBPBGFQ-UHFFFAOYSA-N mzspec:OMETALIBRARY:PN000113 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one ML005401 303.050 0.828 0.011 35.950 8 332 303.039 0 178.889 specs_ms.mgf MASSBANK InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c21 M+H 1.000 ESI Positive LC-ESI-ITFT Shikimates and Phenylpropanoids Flavonoids Flavonols REFJWTPEDVJJIY-UHFFFAOYSA-N mzspec:OMETALIBRARY:ML005401 beta-Sitosterol MSBNK-PFOS_research_group-FFF00066 397.600 0.704 0.224 563.378 10 665 397.376 0 505.652 specs_ms.mgf MASSBANK InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1 C(C4)C(C(CC4O)=3)(C(C(CC3)2)CCC(C21)(C(CC1)C(C)CCC(C(C)C)CC)C)C M-H2O+H 1.000 Positive LC-APPI-QQ Terpenoids Steroids Stigmastane steroids KZJWDPNRJALLNS-UHFFFAOYSA-N mzspec:OMETALIBRARY:MSBNK-PFOS_research_group-FFF00066 tributyl 2-acetyloxypropane-1,2,3-tricarboxylate MSBNK-Antwerp_Univ-AN111303 403.233 0.945 0.007 16.347 8 677 403.226 0 332.626 specs_ms.mgf MASSBANK InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3 CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C M+H 1.000 ESI Positive LC-ESI-QTOF Fatty acids Fatty esters Wax monoesters QZCLKYGREBVARF-UHFFFAOYSA-N mzspec:OMETALIBRARY:MSBNK-Antwerp_Univ-AN111303 tributyl 2-acetyloxypropane-1,2,3-tricarboxylate MSBNK-Antwerp_Univ-AN111316 425.215 0.903 0.006 13.134 8 766 425.209 0 330.539 specs_ms.mgf MASSBANK InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3 CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C M+Na 1.000 ESI Positive LC-ESI-QTOF Fatty acids Fatty esters Wax monoesters QZCLKYGREBVARF-UHFFFAOYSA-N mzspec:OMETALIBRARY:MSBNK-Antwerp_Univ-AN111316 Orientoside PR100370 433.113 0.839 0.006 14.867 9 792 433.107 0 175.825 specs_ms.mgf MASSBANK InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1 OC[C@H]([C@@H](O)4)O[C@H]([C@H](O)[C@@H](O)4)c(c(O)3)c(O1)c(c(O)c3)C(=O)C=C(c(c2)ccc(O)c2)1 M+H 1.000 ESI Positive LC-ESI-QTOF Shikimates and Phenylpropanoids Flavonoids Flavones SGEWCQFRYRRZDC-VPRICQMDSA-N mzspec:OMETALIBRARY:PR100370 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one RP017303 449.108 0.844 0.005 10.668 6 833 449.103 0 188.316 specs_ms.mgf MASSBANK InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O M+H 1.000 ESI Positive LC-ESI-QTOF Shikimates and Phenylpropanoids Flavonoids Flavonols JPUKWEQWGBDDQB-QSOFNFLRSA-N mzspec:OMETALIBRARY:RP017303 2-azaniumylethyl [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate RP026102 454.293 0.777 0.005 10.547 6 846 454.288 0 292.021 specs_ms.mgf MASSBANK InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN M+H 1.000 ESI Positive LC-ESI-QTOF N/A N/A N/A YVYMBNSKXOXSKW-HXUWFJFHSA-N mzspec:OMETALIBRARY:RP026102 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one RP017102 465.103 0.957 0.005 10.367 7 863 465.098 0 178.382 specs_ms.mgf MASSBANK InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O M+H 1.000 ESI Positive LC-ESI-QTOF Shikimates and Phenylpropanoids Flavonoids Flavonols OVSQVDMCBVZWGM-QSOFNFLRSA-N mzspec:OMETALIBRARY:RP017102 2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione MSBNK-Antwerp_Univ-METOX_N108521_02B7 468.384 0.893 0.053 114.021 9 873 468.437 0 356.920 specs_ms.mgf MASSBANK InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O M+NH4 1.000 ESI Positive LC-ESI-QTOF Terpenoids Meroterpenoids Prenyl quinone meroterpenoids MBWXNTAXLNYFJB-NKFFZRIASA-N mzspec:OMETALIBRARY:MSBNK-Antwerp_Univ-METOX_N108521_02B7 (3-hexadecanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate RP012103 496.340 0.892 0.003 5.657 18 916 496.337 0 293.323 specs_ms.mgf MASSBANK InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C M+H 1.000 ESI Positive LC-ESI-QTOF N/A N/A N/A ASWBNKHCZGQVJV-UHFFFAOYSA-N mzspec:OMETALIBRARY:RP012103 [(2R)-2-hydroxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate MSBNK-Antwerp_Univ-METOX_N105906_EF88 524.371 0.935 0.002 3.957 11 957 524.369 0 314.775 specs_ms.mgf MASSBANK InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O M+H 1.000 ESI Positive LC-ESI-QTOF N/A N/A N/A IHNKQIMGVNPMTC-RUZDIDTESA-N mzspec:OMETALIBRARY:MSBNK-Antwerp_Univ-METOX_N105906_EF88 (-)-Epicatechin-(4-beta-8)-(+)-catechin PR100266 579.150 0.767 0.000 0.316 6 1053 579.150 0 125.966 specs_ms.mgf MASSBANK InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1 C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O M+H 1.000 ESI Positive LC-ESI-QTOF Shikimates and Phenylpropanoids Flavonoids Proanthocyanins XFZJEEAOWLFHDH-UKWJTHFESA-N mzspec:OMETALIBRARY:PR100266 Lespenephryl PR101034 579.171 0.702 0.001 2.424 7 1054 579.170 0 184.166 specs_ms.mgf MASSBANK InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O M+H 1.000 ESI Positive LC-ESI-QTOF Shikimates and Phenylpropanoids Flavonoids Flavonols PUPKKEQDLNREIM-QNSQPKOQSA-N mzspec:OMETALIBRARY:PR101034 Kaempferol-3-Glucoside-6-p-coumaroyl PR101023 595.145 0.948 0.001 1.949 10 1093 595.144 0 209.778 specs_ms.mgf MASSBANK InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1 Oc(c1)cc(O2)c(C(C(OC(C5O)OC(C(C5O)O)COC(=O)C=Cc(c4)ccc(O)c4)=C2c(c3)ccc(c3)O)=O)c(O)1 M+H 1.000 ESI Positive LC-ESI-QTOF Shikimates and Phenylpropanoids Flavonoids Flavonols DVGGLGXQSFURLP-UHFFFAOYSA-N mzspec:OMETALIBRARY:PR101023 Kaempferol-7-O-neohesperidoside PN000125 595.167 0.957 0.002 3.384 6 1094 595.165 0 182.141 specs_ms.mgf MASSBANK InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O M+H 1.000 ESI Positive ESI-TOF Shikimates and Phenylpropanoids Flavonoids Flavonols OHOBPOYHROOXEI-JWMUNMLDSA-N mzspec:OMETALIBRARY:PN000125 Kaempferol-3-Galactoside-6-Rhamnoside-3-Rhamnoside PR101016 741.224 0.885 0.002 2.470 8 1347 741.226 0 173.474 specs_ms.mgf MASSBANK InChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)32(48-10)51-29-20(38)11(2)47-31(27(29)45)46-9-17-21(39)24(42)26(44)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1 C(C(COC(C5O)OC(C(C5OC([H])(O6)C(C(C(C(C)6)O)O)O)O)C)1)(C(O)C(C(OC(=C(c(c4)ccc(O)c4)3)C(=O)c(c2O3)c(cc(c2)O)O)O1)O)O M+H 1.000 ESI Positive LC-ESI-QTOF Shikimates and Phenylpropanoids Flavonoids Flavonols UYVBMGULWGRDQT-UHFFFAOYSA-N mzspec:OMETALIBRARY:PR101016 Dopamine MoNA010601 154.086 0.951 0.022 144.481 6 10 154.064 0 17.659 specs_ms.mgf MONA InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 c1cc(c(cc1CCN)O)O M+H 1.000 ESI Positive LC-ESI-QTOF Alkaloids Tyrosine alkaloids Phenylethylamines VYFYYTLLBUKUHU-UHFFFAOYSA-N mzspec:OMETALIBRARY:MoNA010601 L-Phenylalanine MoNA010331 166.086 0.948 0.019 115.943 6 15 166.067 0 29.273 specs_ms.mgf MONA InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 c1ccc(cc1)C[C@@H](C(=O)O)N M+H 1.000 ESI Positive LC-ESI-QTOF Amino acids and Peptides Small peptides Aminoacids COLNVLDHVKWLRT-QMMMGPOBSA-N mzspec:OMETALIBRARY:MoNA010331 trans-Ferulic acid; [M+H-H2O]+ MoNA010788 177.055 0.875 0.020 110.829 6 25 177.035 0 44.634 specs_ms.mgf MONA InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ COc1cc(ccc1O)/C=C/C(=O)O M+H-H2O 1.000 ESI Positive LC-ESI-QTOF Shikimates and Phenylpropanoids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives KSEBMYQBYZTDHS-HWKANZROSA-N mzspec:OMETALIBRARY:MoNA010788 SALSOLINOL MoNA023846 180.102 0.933 0.020 110.648 6 27 180.082 0 18.933 specs_ms.mgf MONA InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1 OC=1C=C2C(=CC1O)C(NCC2)C M+H 1.000 ESI Positive LC-ESI-Orbitrap Alkaloids Tyrosine alkaloids Tetrahydroisoquinoline alkaloids IBRKLUSXDYATLG-UHFFFAOYSA-N mzspec:OMETALIBRARY:MoNA023846 L-Tyrosine MoNA003375 182.081 0.969 0.018 99.808 6 29 182.063 0 23.145 specs_ms.mgf MONA InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 O=C(O)C(N)CC1=CC=C(O)C=C1 M+H 1.000 Electrospray Ionization (ESI) Positive LC-ESI-Q-Orbitrap Amino acids and Peptides Small peptides Aminoacids OUYCCCASQSFEME-UHFFFAOYSA-N mzspec:OMETALIBRARY:MoNA003375 EPICATECHIN MoNA033180 291.086 0.935 0.011 38.791 6 287 291.075 0 154.733 specs_ms.mgf MONA N/A OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 M+H 1.000 ESI Positive LC-ESI-QTOF Shikimates and Phenylpropanoids Flavonoids Flavan-3-ols PFTAWBLQPZVEMU-UHFFFAOYSA-N mzspec:OMETALIBRARY:MoNA033180 EPICATECHIN MoNA033180 291.086 0.928 0.011 38.791 6 288 291.075 0 161.518 specs_ms.mgf MONA N/A OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 M+H 1.000 ESI Positive LC-ESI-QTOF Shikimates and Phenylpropanoids Flavonoids Flavan-3-ols PFTAWBLQPZVEMU-UHFFFAOYSA-N mzspec:OMETALIBRARY:MoNA033180 Quercetin MoNA_0001364 303.050 0.843 0.011 35.950 6 332 303.039 0 178.889 specs_ms.mgf MONA O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 M+H 1.000 ESI Positive LC-ESI-QTOF Shikimates and Phenylpropanoids Flavonoids Flavonols REFJWTPEDVJJIY-UHFFFAOYSA-N mzspec:OMETALIBRARY:MoNA_0001364 methyl (1S,4aS,6R,7R,7aR)-5,6-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate MoNA_0002362 407.155 0.892 0.007 16.640 9 690 407.148 0 75.188 specs_ms.mgf MONA O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)C(O)C3C M+H 1.000 ESI Positive LC-ESI-QTOF Terpenoids Monoterpenoids Iridoids monoterpenoids QDEYKGKBMCIYCT-UHFFFAOYSA-N mzspec:OMETALIBRARY:MoNA_0002362 naringin MoNA_0001795 581.187 0.705 0.002 2.625 11 1061 581.185 0 199.597 specs_ms.mgf MONA O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1 M+H 1.000 ESI Positive LC-ESI-QTOF Shikimates and Phenylpropanoids Flavonoids Flavanones DFPMSGMNTNDNHN-UHFFFAOYSA-N mzspec:OMETALIBRARY:MoNA_0001795 tiliroside MoNA_0001054 595.145 0.907 0.001 1.026 7 1093 595.144 0 209.778 specs_ms.mgf MONA O=C(OCC1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=CC4)C(O)C(O)C1O)C=CC5=CC=C(O)C=C5 M+H 1.000 ESI Positive LC-ESI-QTOF Shikimates and Phenylpropanoids Flavonoids Flavonols DVGGLGXQSFURLP-UHFFFAOYSA-N mzspec:OMETALIBRARY:MoNA_0001054 nicotiflorin MoNA_0001829 595.166 0.896 0.001 1.333 7 1094 595.165 0 182.141 specs_ms.mgf MONA O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 M+H 1.000 ESI Positive LC-ESI-QTOF Shikimates and Phenylpropanoids Flavonoids Flavonols RTATXGUCZHCSNG-UHFFFAOYSA-N mzspec:OMETALIBRARY:MoNA_0001829 Rutin MoNA_0001495 611.161 0.833 0.001 1.198 6 1125 611.160 0 175.448 specs_ms.mgf MONA O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(O)C5 M+H 1.000 ESI Positive LC-ESI-QTOF Shikimates and Phenylpropanoids Flavonoids Flavonols IKGXIBQEEMLURG-UHFFFAOYSA-N mzspec:OMETALIBRARY:MoNA_0001495 BIS(2-ETHYLHEXYL)PHTHALATE CCMSLIB00005720581 391.285 0.786 0.007 17.860 6 638 391.278 0 401.107 specs_ms.mgf PSU-MSMLS """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC [M+H]+ 1.000 ESI Positive qTof BJQHLKABXJIVAM-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00005720581 """MLS000877022-01!5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one""" CCMSLIB00000080201 433.113 0.842 0.006 13.881 13 792 433.107 0 175.825 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY N/A OCC1OC(C(O)C(O)C1O)c2c(O)cc3oc(cc(=O)c3c2O)c4ccc(O)cc4 M+H 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavones MYXNWGACZJSMBT-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000080201 """MLS000876823-01!5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one""" CCMSLIB00000080191 595.166 0.829 0.001 1.743 7 1094 595.165 0 182.141 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY N/A CC1OC(OCC2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)cc5)C(O)C(O)C2O)C(O)C(O)C1O M+H 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavonols RTATXGUCZHCSNG-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000080191 MLS000563044-01! CCMSLIB00000080206 741.224 0.887 0.002 2.717 10 1347 741.226 0 173.474 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY N/A C[C@@H]1OC(OCC2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)cc5)C(OC6OC(C)C(O)C(O)C6O)C(O)C2O)C(O)[C@H](O)[C@H]1O M+H 1.000 LC-ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavonols WRXVPTMENPZUIZ-BRKOFTMQSA-N mzspec:OMETALIBRARY:CCMSLIB00000080206 0358_Sulfamethazine CCMSLIB00000579538 279.091 0.939 0.012 42.973 9 245 279.079 0 155.424 specs_ms.mgf mzspec:OMETALIBRARY:CCMSLIB00000579538 CefditorenPivoxil CCMSLIB00000004859 1241.250 0.777 0.380 309.392 7 1574 1241.630 0 398.327 specs_ms.mgf GNPS-SELLECKCHEM-FDA-PART1 InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6+,30-16+/t17-,21-/m1/s1 CC1=C(SC=N1)/C=C/C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N/OC)/C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C M+H 1.000 LC-ESI Positive qTof Amino acids and Peptides β-lactams Cephalosporins AFZFFLVORLEPPO-BFQXLQLQSA-N mzspec:OMETALIBRARY:CCMSLIB00000004859 Spectral Match to trans-Ferulic acid from NIST14 CCMSLIB00003139575 177.055 0.985 0.020 112.897 6 25 177.035 0 44.634 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ COC1=C(C=CC(=C1)/C=C/C(=O)O)O M+H-H2O 1.000 ESI Positive qTof Shikimates and Phenylpropanoids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives KSEBMYQBYZTDHS-HWKANZROSA-N mzspec:OMETALIBRARY:CCMSLIB00003139575 Spectral Match to L-Tyrosine from NIST14 CCMSLIB00003136243 182.085 0.989 0.022 120.840 6 29 182.063 0 23.145 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 C1=CC(=CC=C1C[C@@H](C(=O)O)N)O M+H 1.000 ESI Positive qTof Amino acids and Peptides Small peptides Aminoacids OUYCCCASQSFEME-QMMMGPOBSA-N mzspec:OMETALIBRARY:CCMSLIB00003136243 Spectral Match to L-Tryptophan from NIST14 CCMSLIB00003138550 188.075 0.935 0.023 122.265 6 33 188.052 0 38.629 specs_ms.mgf GNPS-NIST14-MATCHES N/A N/A M+H-NH3 1.000 ESI Positive Q-TOF N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00003138550 Spectral Match to L-Tryptophan from NIST14 CCMSLIB00003135901 205.095 0.967 0.015 73.134 6 60 205.080 0 34.868 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N M+H 1.000 ESI Positive qTof Amino acids and Peptides Small peptides Aminoacids QIVBCDIJIAJPQS-VIFPVBQESA-N mzspec:OMETALIBRARY:CCMSLIB00003135901 Spectral Match to Palmitamide from NIST14 CCMSLIB00003137708 256.300 0.837 0.050 195.036 7 184 256.250 0 346.996 specs_ms.mgf GNPS-NIST14-MATCHES N/A N/A 256.3 1.000 ESI Positive IT/ion trap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00003137708 Spectral Match to Myristic acid ethyl ester from NIST14 CCMSLIB00003135383 257.247 0.913 0.013 50.537 6 187 257.234 0 367.346 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h3-15H2,1-2H3 CCCCCCCCCCCCCC(=O)OCC M+H 1.000 ESI Positive qTof Fatty acids Fatty esters Wax monoesters MMKRHZKQPFCLLS-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003135383 Spectral Match to 9-OxoOTrE from NIST14 CCMSLIB00003135863 275.200 0.748 0.012 43.692 6 233 275.188 0 220.213 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+ CC/C=C\C/C=C\C=C\C(=O)CCCCCCCC(=O)O M+H-H2O 1.000 ESI Positive qTof Fatty acids Octadecanoids Other Octadecanoids ACHDMUPTZYZIGR-CUHSZNQNSA-N mzspec:OMETALIBRARY:CCMSLIB00003135863 Spectral Match to Sulfisomidin from NIST14 CCMSLIB00003139155 279.098 0.968 0.019 68.012 12 245 279.079 0 155.424 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) CC1=CC(=NC(=N1)C)NS(=O)(=O)C2=CC=C(C=C2)N M+H 1.000 ESI Positive qTof Alkaloids Nicotinic acid alkaloids YZMCKZRAOLZXAZ-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003139155 Spectral Match to Dibutyl phthalate from NIST14 CCMSLIB00003138398 279.161 0.887 0.014 50.177 6 248 279.147 0 320.237 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC M+H 1.000 ESI Positive QQQ Shikimates and Phenylpropanoids DOIRQSBPFJWKBE-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003138398 Spectral Match to 9(10)-EpOME from NIST14 CCMSLIB00003134722 279.232 0.915 0.012 42.951 8 250 279.220 0 11.368 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7- CCCCC/C=C\CC1C(O1)CCCCCCCC(=O)O M+H-H2O 1.000 ESI Positive qTof Fatty acids Octadecanoids Other Octadecanoids FBUKMFOXMZRGRB-YFHOEESVSA-N mzspec:OMETALIBRARY:CCMSLIB00003134722 Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 CCMSLIB00003138495 281.248 0.798 0.013 46.224 9 257 281.235 0 354.897 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+ CCCCC/C=C\C=C\CCCCCCCCC(=O)O M+H 1.000 ESI Positive qTof Fatty acids Fatty Acids and Conjugates Unsaturated fatty acids GKJZMAHZJGSBKD-NMMTYZSQSA-N mzspec:OMETALIBRARY:CCMSLIB00003138495 Spectral Match to Sulfachloropyridazine from NIST14 CCMSLIB00003139546 285.020 0.894 0.011 38.546 6 265 285.009 0 172.572 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15) C1=CC(=CC=C1N)S(=O)(=O)NC2=NN=C(C=C2)Cl M+H 1.000 ESI Positive QQQ Amino acids and Peptides XOXHILFPRYWFOD-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003139546 Spectral Match to Luteolin from NIST14 CCMSLIB00003138634 287.055 0.889 0.012 41.781 7 279 287.043 0 210.262 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O M+H 1.000 ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavones IQPNAANSBPBGFQ-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003138634 Spectral Match to (-)-Epicatechin from NIST14 CCMSLIB00003138056 291.087 0.975 0.012 41.202 7 287 291.075 0 154.733 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O M+H 1.000 ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavan-3-ols PFTAWBLQPZVEMU-UKRRQHHQSA-N mzspec:OMETALIBRARY:CCMSLIB00003138056 Spectral Match to (-)-Epicatechin from NIST14 CCMSLIB00003138056 291.087 0.961 0.012 41.202 7 288 291.075 0 161.518 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O M+H 1.000 ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavan-3-ols PFTAWBLQPZVEMU-UKRRQHHQSA-N mzspec:OMETALIBRARY:CCMSLIB00003138056 Spectral Match to 9-Oxo-10E,12Z-octadecadienoic acid from NIST14 CCMSLIB00003135615 295.227 0.726 0.012 40.624 10 310 295.215 0 301.610 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O M+H 1.000 ESI Positive qTof Fatty acids Octadecanoids|Fatty Acids and Conjugates Other Octadecanoids|Unsaturated fatty acids LUZSWWYKKLTDHU-ZJHFMPGASA-N mzspec:OMETALIBRARY:CCMSLIB00003135615 Spectral Match to Quercetin from NIST14 CCMSLIB00003136871 303.051 0.832 0.012 39.575 7 332 303.039 0 178.889 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O M+H 1.000 ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavonols REFJWTPEDVJJIY-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003136871 Spectral Match to Avobenzone from NIST14 CCMSLIB00003136058 311.164 0.968 0.010 32.169 7 350 311.154 0 355.120 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3 CC(C)(C)C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)OC M+H 1.000 ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Chalcones XNEFYCZVKIDDMS-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003136058 Spectral Match to Quercetin 3'-methyl ether from NIST14 CCMSLIB00003136702 317.056 0.783 0.001 3.176 10 374 317.055 0 186.199 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O M+H 1.000 ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavonols IZQSVPBOUDKVDZ-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003136702 Spectral Match to 1-Hexadecanoyl-sn-glycerol from NIST14 CCMSLIB00003135588 331.284 0.751 0.009 27.175 7 436 331.275 0 288.553 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m0/s1 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O M+H 1.000 ESI Positive QQQ Fatty acids Glycerolipids Monoacylglycerols QHZLMUACJMDIAE-SFHVURJKSA-N mzspec:OMETALIBRARY:CCMSLIB00003135588 Spectral Match to N-Cyclohexanecarbonylpentadecylamine from NIST14 CCMSLIB00003136680 338.341 0.718 0.008 23.632 8 474 338.333 0 402.107 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C22H43NO/c23-20-16-11-9-7-5-3-1-2-4-6-8-10-15-19-22(24)21-17-13-12-14-18-21/h21H,1-20,23H2 C1CCC(CC1)C(=O)CCCCCCCCCCCCCCCN M+H 1.000 ESI Positive qTof N/A N/A N/A RYVGWQDLAVSRHO-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003136680 Spectral Match to Monoolein from NIST14 CCMSLIB00003138956 357.300 0.857 0.008 22.378 9 534 357.292 0 317.773 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O M+H 1.000 ESI Positive qTof Fatty acids Glycerolipids Monoacylglycerols RZRNAYUHWVFMIP-KTKRTIGZSA-N mzspec:OMETALIBRARY:CCMSLIB00003138956 Spectral Match to Dioctyl phthalate from NIST14 CCMSLIB00003139668 391.287 0.883 0.009 22.930 6 638 391.278 0 401.107 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC M+H 1.000 ESI Positive qTof Fatty acids Fatty esters Wax monoesters MQIUGAXCHLFZKX-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003139668 Spectral Match to 1-Hexadecanoyl-2-sn-glycero-3-phosphate from NIST14 CCMSLIB00003139062 393.240 0.916 0.007 17.772 7 645 393.233 0 306.166 specs_ms.mgf GNPS-NIST14-MATCHES N/A N/A M+H-H2O 1.000 ESI Positive HCD N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00003139062 Spectral Match to Vitexin from NIST14 CCMSLIB00003139993 433.113 0.954 0.006 13.881 12 792 433.107 0 175.825 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O M+H 1.000 ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavones SGEWCQFRYRRZDC-VPRICQMDSA-N mzspec:OMETALIBRARY:CCMSLIB00003139993 Spectral Match to 1-Oleoyl-L-.alpha.-lysophosphatidic acid from NIST14 CCMSLIB00003139048 437.266 0.867 0.005 11.446 10 803 437.261 0 314.519 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20-/m1/s1 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O M+H 1.000 ESI Positive qTof Fatty acids Glycerophospholipids Glycerophosphates WRGQSWVCFNIUNZ-GDCKJWNLSA-N mzspec:OMETALIBRARY:CCMSLIB00003139048 Spectral Match to Astragalin from NIST14 CCMSLIB00003138148 449.116 0.875 0.013 28.947 7 833 449.103 0 188.316 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O M+H 1.000 ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavonols JPUKWEQWGBDDQB-QSOFNFLRSA-N mzspec:OMETALIBRARY:CCMSLIB00003138148 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 CCMSLIB00003134881 454.291 0.817 0.003 6.583 7 846 454.288 0 292.021 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O M+H 1.000 ESI Positive qTof N/A N/A N/A YVYMBNSKXOXSKW-HXUWFJFHSA-N mzspec:OMETALIBRARY:CCMSLIB00003134881 Spectral Match to Isoquercitin from NIST14 CCMSLIB00003136664 465.111 0.948 0.013 27.951 9 863 465.098 0 178.382 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)O)O M+H 1.000 ESI Positive qTof N/A N/A N/A OPJZLUXFQFQYAI-GNPVFZCLSA-N mzspec:OMETALIBRARY:CCMSLIB00003136664 Spectral Match to Isorhamnetin 3-O-glucoside from NIST14 CCMSLIB00003134595 479.119 0.822 0.004 8.344 6 889 479.115 0 187.061 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O M+H 1.000 ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavonols CQLRUIIRRZYHHS-LFXZADKFSA-N mzspec:OMETALIBRARY:CCMSLIB00003134595 Spectral Match to Lyso-PC(16:0) from NIST14 CCMSLIB00003136631 496.340 0.901 0.003 6.026 10 916 496.337 0 293.323 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O M+H 1.000 ESI Positive qTof N/A N/A N/A ASWBNKHCZGQVJV-HSZRJFAPSA-N mzspec:OMETALIBRARY:CCMSLIB00003136631 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 CCMSLIB00003138594 522.353 0.920 0.000 0.000 10 955 522.353 0 299.728 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12-/t25-/m1/s1 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O M+H 1.000 ESI Positive qTof N/A N/A N/A YAMUFBLWGFFICM-PTGWMXDISA-N mzspec:OMETALIBRARY:CCMSLIB00003138594 Spectral Match to 1-Octadecanoyl-sn-glycero-3-phosphocholine from NIST14 CCMSLIB00003137252 524.369 0.930 0.000 0.000 12 957 524.369 0 314.775 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O M+H 1.000 ESI Positive qTof N/A N/A N/A IHNKQIMGVNPMTC-RUZDIDTESA-N mzspec:OMETALIBRARY:CCMSLIB00003137252 Spectral Match to Procyanidin B2 from NIST14 CCMSLIB00003137035 579.150 0.948 0.000 0.000 16 1053 579.150 0 125.966 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O M+H 1.000 ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Proanthocyanins XFZJEEAOWLFHDH-NFJBMHMQSA-N mzspec:OMETALIBRARY:CCMSLIB00003137035 Spectral Match to Kaempferol 3-O-rutinoside from NIST14 CCMSLIB00003136690 595.167 0.967 0.002 3.384 7 1094 595.165 0 182.141 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O M+H 1.000 ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavonols RTATXGUCZHCSNG-QHWHWDPRSA-N mzspec:OMETALIBRARY:CCMSLIB00003136690 Spectral Match to Rutin from NIST14 CCMSLIB00003137822 611.161 0.924 0.001 1.698 11 1125 611.160 0 175.448 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O M+H 1.000 ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavonols IKGXIBQEEMLURG-NVPNHPEKSA-N mzspec:OMETALIBRARY:CCMSLIB00003137822 Spectral Match to Narcissin from NIST14 CCMSLIB00003139822 625.187 0.738 0.015 24.016 10 1150 625.172 0 183.881 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O M+H 1.000 ESI Positive qTof Shikimates and Phenylpropanoids Flavonoids Flavonols UIDGLYUNOUKLBM-GEBJFKNCSA-N mzspec:OMETALIBRARY:CCMSLIB00003139822 Spectral Match to 13-Docosenamide, (Z)- from NIST14 CCMSLIB00003139957 675.675 0.850 0.004 5.962 11 1260 675.679 0 402.870 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9- CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N 2M+H 1.000 ESI Positive QQQ Fatty acids Fatty amides Primary amides UAUDZVJPLUQNMU-KTKRTIGZSA-N mzspec:OMETALIBRARY:CCMSLIB00003139957 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 CCMSLIB00003135073 758.569 0.943 0.004 5.310 7 1359 758.573 0 559.328 specs_ms.mgf GNPS-NIST14-MATCHES N/A N/A M+H 1.000 ESI Positive Q-TOF N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00003135073 Spectral Match to 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 CCMSLIB00003134571 772.586 0.895 0.031 40.133 6 1375 772.555 0 391.393 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,36,39,43H,6-20,22,24-35,37-38,40-42H2,1-5H3/b23-21-,39-36-/t43-/m1/s1 CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC M+H 1.000 ESI Positive qTof N/A N/A N/A DSWOVBIRJNAJAF-NVJOKYTBSA-N mzspec:OMETALIBRARY:CCMSLIB00003134571 Spectral Match to 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine from NIST14 CCMSLIB00003138768 778.536 0.951 0.006 7.683 10 1384 778.542 0 560.936 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,42H,6-7,12-13,18-19,24-41H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-/t42-/m1/s1 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC M+H 1.000 ESI Positive qTof N/A N/A N/A XXKFQTJOJZELMD-JICBSJGISA-N mzspec:OMETALIBRARY:CCMSLIB00003138768 SALSOLINOL CCMSLIB00005463659 180.102 0.759 0.020 111.072 6 27 180.082 0 18.933 specs_ms.mgf GNPS-MSMLS """InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3""" CC1C2=CC(=C(C=C2CCN1)O)O M+H 1.000 ESI Positive Orbitrap Alkaloids Tyrosine alkaloids Tetrahydroisoquinoline alkaloids IBRKLUSXDYATLG-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00005463659 MassbankEU:SM850301 Sulfamethazine|4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide CCMSLIB00000841836 279.091 0.939 0.012 42.973 9 245 279.079 0 155.424 specs_ms.mgf mzspec:OMETALIBRARY:CCMSLIB00000841836 trans-Ferulic acid CCMSLIB00003194016 177.055 0.981 0.020 112.897 7 25 177.035 0 44.634 specs_ms.mgf NIST17 InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ COC1=C(C=CC(=C1)C=CC(=O)O)O M+H-H2O 1.000 ESI Positive Q-TOF Shikimates and Phenylpropanoids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives KSEBMYQBYZTDHS-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003194016 Salsolinol CCMSLIB00003519243 180.102 0.962 0.020 111.072 6 27 180.082 0 18.933 specs_ms.mgf NIST17 InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1 CC1C2=CC(=C(C=C2CCN1)O)O M+H 1.000 ESI Positive HCD Alkaloids Tyrosine alkaloids Tetrahydroisoquinoline alkaloids IBRKLUSXDYATLG-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003519243 3-Oxo-1,8-octanedicarboxylic acid CCMSLIB00003467046 181.086 0.779 0.018 99.430 6 28 181.104 0 234.482 specs_ms.mgf NIST17 InChI=1S/C10H16O5/c11-8(6-7-10(14)15)4-2-1-3-5-9(12)13/h1-7H2,(H,12,13)(H,14,15) C(CCC(=O)CCC(=O)O)CCC(=O)O M+H-2H2O 1.000 ESI Positive HCD Fatty acids Fatty Acids and Conjugates Dicarboxylic acids|Oxo fatty acids XTQIBFVBYWIHIP-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003467046 N-Acetyl-L-tyrosine CCMSLIB00003445258 182.081 0.984 0.018 98.803 6 29 182.063 0 23.145 specs_ms.mgf NIST17 InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O M+H-C2H2O 1.000 ESI Positive HCD Amino acids and Peptides Small peptides Dipeptides CAHKINHBCWCHCF-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003445258 N-Methyltryptophan CCMSLIB00003243879 188.071 0.930 0.019 101.011 6 33 188.052 0 38.629 specs_ms.mgf NIST17 InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 C[NH2+]C(CC1=CNC2=CC=CC=C21)C(=O)[O-] M+H-CH3NH2 1.000 ESI Positive QqQ Amino acids and Peptides Small peptides Aminoacids CZCIKBSVHDNIDH-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003243879 .alpha.-Cyano-4-hydroxycinnamic acid CCMSLIB00003222099 190.050 0.737 0.018 94.740 6 34 190.032 0 88.486 specs_ms.mgf NIST17 InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)/b8-5+ C1=CC(=CC=C1C=C(C#N)C(=O)O)O M+H 1.000 ESI Positive QqQ N/A N/A N/A AFVLVVWMAFSXCK-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003222099 Bisabolol oxide A CCMSLIB00003559450 203.179 0.868 0.016 78.780 6 56 203.163 0 221.459 specs_ms.mgf NIST17 InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3/t12-,13+,15+/m1/s1 CC1=CCC(CC1)C2(CCC(C(O2)(C)C)O)C M+H-2H2O 1.000 ESI Positive HCD Terpenoids Sesquiterpenoids Bisabolane sesquiterpenoids WJHRAVIQWFQMKF-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003559450 L-Tryptophan CCMSLIB00003200664 205.097 0.954 0.017 82.879 6 60 205.080 0 34.868 specs_ms.mgf NIST17 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N M+H 1.000 ESI Positive Q-TOF Amino acids and Peptides Small peptides Aminoacids QIVBCDIJIAJPQS-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003200664 Genipin CCMSLIB00003328154 209.081 0.771 0.017 81.300 7 68 209.064 0 121.529 specs_ms.mgf NIST17 InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3 COC(=O)C1=COC(C2C1CC=C2CO)O M+H-H2O 1.000 ESI Positive HCD Terpenoids Monoterpenoids Iridoids monoterpenoids AZKVWQKMDGGDSV-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003328154 Palmitamide CCMSLIB00003308965 256.263 0.832 0.013 50.731 6 184 256.250 0 346.996 specs_ms.mgf NIST17 InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18) CCCCCCCCCCCCCCCC(=O)N M+H 1.000 ESI Positive IT-FT/ion trap with FTMS Fatty acids Fatty amides Primary amides HSEMFIZWXHQJAE-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003308965 Myristic acid ethyl ester CCMSLIB00003336491 257.247 0.919 0.013 50.537 6 187 257.234 0 367.346 specs_ms.mgf NIST17 InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h3-15H2,1-2H3 CCCCCCCCCCCCCC(=O)OCC M+H 1.000 ESI Positive HCD Fatty acids Fatty esters Wax monoesters MMKRHZKQPFCLLS-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003336491 Apiin CCMSLIB00003465847 271.060 0.948 0.013 47.962 8 219 271.047 0 224.453 specs_ms.mgf NIST17 InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1 C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O M+H-C11H18O9 1.000 ESI Positive HCD Shikimates and Phenylpropanoids Flavonoids Flavones NTDLXWMIWOECHG-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003465847 9-Oxo-10E,12Z,15Z-octadecatrienoic acid CCMSLIB00003257748 275.201 0.797 0.013 47.240 6 233 275.188 0 220.213 specs_ms.mgf NIST17 InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+ CCC=CCC=CC=CC(=O)CCCCCCCC(=O)O M+H-H2O 1.000 ESI Positive HCD Fatty acids Octadecanoids Other Octadecanoids ACHDMUPTZYZIGR-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003257748 Sulfamethazine CCMSLIB00003467639 279.091 0.961 0.012 42.973 9 245 279.079 0 155.424 specs_ms.mgf NIST17 InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C M+H 1.000 ESI Positive HCD Alkaloids Nicotinic acid alkaloids ASWVTGNCAZCNNR-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003467639 Dibutyl phthalate CCMSLIB00003223015 279.159 0.921 0.012 42.963 6 248 279.147 0 320.237 specs_ms.mgf NIST17 InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC M+H 1.000 ESI Positive QqQ Shikimates and Phenylpropanoids DOIRQSBPFJWKBE-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003223015 9(10)-Epoxy-12Z-octadecenoic acid CCMSLIB00003256607 279.232 0.909 0.012 42.951 8 250 279.220 0 11.368 specs_ms.mgf NIST17 InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-/t16-,17+/m1/s1 CCCCCC=CCC1C(O1)CCCCCCCC(=O)O M+H-H2O 1.000 ESI Positive HCD Fatty acids Octadecanoids Other Octadecanoids FBUKMFOXMZRGRB-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003256607 10E,12Z-octadecadienoic acid CCMSLIB00003328884 281.247 0.786 0.012 42.752 9 257 281.235 0 354.897 specs_ms.mgf NIST17 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+ CCCCCC=CC=CCCCCCCCCC(=O)O M+H 1.000 ESI Positive HCD Fatty acids Fatty Acids and Conjugates Unsaturated fatty acids GKJZMAHZJGSBKD-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003328884 Sulfachloropyridazine CCMSLIB00003475976 285.021 0.939 0.012 42.079 7 265 285.009 0 172.572 specs_ms.mgf NIST17 InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15) C1=CC(=CC=C1N)S(=O)(=O)NC2=NN=C(C=C2)Cl M+H 1.000 ESI Positive HCD Amino acids and Peptides XOXHILFPRYWFOD-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003475976 Luteolin CCMSLIB00003336155 287.055 0.921 0.012 41.781 9 279 287.043 0 210.262 specs_ms.mgf NIST17 InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O M+H 1.000 ESI Positive HCD Shikimates and Phenylpropanoids Flavonoids Flavones IQPNAANSBPBGFQ-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003336155 (+)-Catechin CCMSLIB00003182076 291.086 0.970 0.011 37.742 7 287 291.075 0 154.733 specs_ms.mgf NIST17 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O M+H 1.000 ESI Positive Q-TOF Shikimates and Phenylpropanoids Flavonoids Flavan-3-ols PFTAWBLQPZVEMU-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003182076 (+)-Catechin CCMSLIB00003182076 291.086 0.955 0.011 37.742 7 288 291.075 0 161.518 specs_ms.mgf NIST17 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O M+H 1.000 ESI Positive Q-TOF Shikimates and Phenylpropanoids Flavonoids Flavan-3-ols PFTAWBLQPZVEMU-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003182076 9-Oxo-10E,12Z-octadecadienoic acid CCMSLIB00003255532 295.227 0.716 0.012 40.624 9 310 295.215 0 301.610 specs_ms.mgf NIST17 InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ CCCCCC=CC=CC(=O)CCCCCCCC(=O)O M+H 1.000 ESI Positive HCD Fatty acids Octadecanoids|Fatty Acids and Conjugates Other Octadecanoids|Unsaturated fatty acids LUZSWWYKKLTDHU-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003255532 Quercetin CCMSLIB00003182084 303.050 0.880 0.011 36.252 7 332 303.039 0 178.889 specs_ms.mgf NIST17 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O M+H 1.000 ESI Positive Q-TOF Shikimates and Phenylpropanoids Flavonoids Flavonols REFJWTPEDVJJIY-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003182084 Avobenzone CCMSLIB00003669113 311.164 0.924 0.010 32.169 7 350 311.154 0 355.120 specs_ms.mgf NIST17 InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3 CC(C)(C)C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)OC M+H 1.000 ESI Positive QqQ/triple quadrupole Shikimates and Phenylpropanoids Flavonoids Chalcones XNEFYCZVKIDDMS-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003669113 Prostaglandin J2 CCMSLIB00003252590 315.197 0.712 0.014 44.344 7 366 315.183 0 291.766 specs_ms.mgf NIST17 InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1 CCCCCC(C=CC1C(C=CC1=O)CC=CCCCC(=O)O)O M-H-H2O 1.000 ESI Negative HCD Fatty acids Eicosanoids Isoprostanes|Prostaglandins UQOQENZZLBSFKO-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003252590 Typhaneoside CCMSLIB00003625779 317.066 0.785 0.011 34.746 9 374 317.055 0 186.199 specs_ms.mgf NIST17 N/A N/A M+H-C18H30O13 1.000 ESI Positive HCD N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00003625779 1-Palmitoylglycerol CCMSLIB00003173196 331.284 0.761 0.009 27.175 9 436 331.275 0 288.553 specs_ms.mgf NIST17 InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3 CCCCCCCCCCCCCCCC(=O)OCC(CO)O M+H 1.000 ESI Positive QqQ Fatty acids Glycerolipids Monoacylglycerols QHZLMUACJMDIAE-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003173196 Prostaglandin A1 methyl ester CCMSLIB00003332128 333.242 0.702 0.048 144.052 6 445 333.194 0 254.930 specs_ms.mgf NIST17 InChI=1S/C21H34O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h13-19,22H,3-12H2,1-2H3/b15-13+/t17-,18-,19+/m0/s1 CCCCCC(C=CC1C=CC(=O)C1CCCCCCC(=O)OC)O M+H-H2O 1.000 ESI Positive HCD Fatty acids Eicosanoids Prostaglandins YZBRCGCRYAHOHV-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003332128 Erucamide CCMSLIB00003270770 338.342 0.718 0.009 26.608 9 474 338.333 0 402.107 specs_ms.mgf NIST17 InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9- CCCCCCCCC=CCCCCCCCCCCCC(=O)N M+H 1.000 ESI Positive HCD Fatty acids Fatty amides Primary amides UAUDZVJPLUQNMU-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003270770 Docosanamide CCMSLIB00003715966 340.357 0.787 0.009 26.451 12 476 340.348 0 429.310 specs_ms.mgf NIST17 InChI=1S/C22H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H2,23,24) CCCCCCCCCCCCCCCCCCCCCC(=O)N M+H 1.000 ESI Positive HCD Fatty acids Fatty amides Primary amides ORAWFNKFUWGRJG-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003715966 Monoolein CCMSLIB00003283403 357.300 0.835 0.008 22.378 9 534 357.292 0 317.773 specs_ms.mgf NIST17 InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O M+H 1.000 ESI Positive HCD Fatty acids Glycerolipids Monoacylglycerols RZRNAYUHWVFMIP-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003283403 Verbenalin CCMSLIB00003403999 389.144 0.861 0.007 18.037 7 627 389.137 0 113.588 specs_ms.mgf NIST17 InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1 CC1CC(=O)C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O M+H 1.000 ESI Positive HCD Terpenoids Monoterpenoids Iridoids monoterpenoids HLXRWTJXGMHOFN-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003403999 1-Hexadecanoyl-2-sn-glycero-3-phosphate CCMSLIB00003332968 393.240 0.935 0.007 17.772 6 645 393.233 0 306.166 specs_ms.mgf NIST17 InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/t18-/m1/s1 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O M+H-H2O 1.000 ESI Positive HCD Fatty acids Glycerophospholipids Glycerophosphates YNDYKPRNFWPPFU-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003332968 Ginsenoside Rg3 (R-form) CCMSLIB00003571542 407.367 0.769 0.010 24.572 15 692 407.357 0 384.081 specs_ms.mgf NIST17 InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C M+H-C12H26O13 1.000 ESI Positive HCD Terpenoids Triterpenoids Dammarane and Protostane triterpenoids RWXIFXNRCLMQCD-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003571542 .alpha.-Amyrin CCMSLIB00003718219 409.383 0.836 0.006 14.611 14 705 409.377 0 458.194 specs_ms.mgf NIST17 InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22?,23?,24+,25?,27-,28+,29-,30-/m1/s1 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C M+H-H2O 1.000 ESI Positive HCD Terpenoids Triterpenoids Ursane and Taraxastane triterpenoids FSLPMRQHCOLESF-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003718219 4-Pregnen-17.alpha., 20.beta.-diol-3-one-20-sulfate CCMSLIB00003376465 413.199 0.802 0.173 418.694 6 725 413.372 0 480.937 specs_ms.mgf NIST17 InChI=1S/C21H32O6S/c1-13(27-28(24,25)26)21(23)11-8-18-16-5-4-14-12-15(22)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,23H,4-11H2,1-3H3,(H,24,25,26)/t13-,16-,17+,18+,19+,20+,21+/m1/s1 CC(C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O)OS(=O)(=O)O M+H 1.000 ESI Positive HCD Terpenoids Steroids Pregnane steroids ICFRLXUMZOYPOT-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003376465 1-Oleoyl-L-.alpha.-lysophosphatidic acid CCMSLIB00003326993 419.256 0.721 0.009 21.473 7 740 419.247 0 313.397 specs_ms.mgf NIST17 InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20-/m1/s1 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O M+H-H2O 1.000 ESI Positive HCD Fatty acids Glycerophospholipids Glycerophosphates WRGQSWVCFNIUNZ-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003326993 Ginsenoside Rg3 (R-form) CCMSLIB00003571525 425.378 0.766 0.006 14.062 11 769 425.372 0 393.288 specs_ms.mgf NIST17 InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C M+H-C12H24O12 1.000 ESI Positive HCD Terpenoids Triterpenoids Dammarane and Protostane triterpenoids RWXIFXNRCLMQCD-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003571525 Friedelin CCMSLIB00003391587 427.393 0.732 0.039 91.254 10 776 427.354 0 414.357 specs_ms.mgf NIST17 N/A N/A M+H 1.000 ESI Positive HCD N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00003391587 Shanzhiside methyl ester CCMSLIB00003388113 429.137 0.724 0.006 13.938 7 778 429.131 0 77.324 specs_ms.mgf NIST17 N/A N/A M+Na 1.000 ESI Positive IT/ion trap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00003388113 Vitexin CCMSLIB00003272949 433.113 0.906 0.006 13.881 12 792 433.107 0 175.825 specs_ms.mgf NIST17 InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O M+H 1.000 ESI Positive HCD Shikimates and Phenylpropanoids Flavonoids Flavones SGEWCQFRYRRZDC-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003272949 1-Oleoyl-L-.alpha.-lysophosphatidic acid CCMSLIB00003186632 437.266 0.879 0.005 11.446 10 803 437.261 0 314.519 specs_ms.mgf NIST17 InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20-/m1/s1 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O M+H 1.000 ESI Positive Q-TOF Fatty acids Glycerophospholipids Glycerophosphates WRGQSWVCFNIUNZ-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003186632 Astragalin CCMSLIB00003236439 449.108 0.811 0.005 11.144 6 833 449.103 0 188.316 specs_ms.mgf NIST17 InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O M+H 1.000 ESI Positive Q-TOF Shikimates and Phenylpropanoids Flavonoids Flavonols JPUKWEQWGBDDQB-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003236439 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine CCMSLIB00003269307 454.293 0.772 0.005 11.017 7 846 454.288 0 292.021 specs_ms.mgf NIST17 InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])O M+H 1.000 ESI Positive HCD N/A N/A N/A YVYMBNSKXOXSKW-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003269307 Isoquercitin CCMSLIB00003236370 465.103 0.957 0.005 10.761 6 863 465.098 0 178.382 specs_ms.mgf NIST17 InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m0/s1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O M+H 1.000 ESI Positive Q-TOF Shikimates and Phenylpropanoids Flavonoids Flavonols OVSQVDMCBVZWGM-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003236370 1-Palmitoyl-sn-glycero-3-phosphocholine CCMSLIB00003235174 496.340 0.905 0.003 6.026 9 916 496.337 0 293.323 specs_ms.mgf NIST17 InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O M+H 1.000 ESI Positive Q-TOF N/A N/A N/A ASWBNKHCZGQVJV-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003235174 1-Oleoyl-sn-glycero-3-phosphocholine CCMSLIB00003267843 522.355 0.923 0.002 3.739 14 955 522.353 0 299.728 specs_ms.mgf NIST17 InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12-/t25-/m1/s1 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O M+H 1.000 ESI Positive HCD N/A N/A N/A YAMUFBLWGFFICM-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003267843 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine CCMSLIB00003269041 524.371 0.918 0.002 3.725 11 957 524.369 0 314.775 specs_ms.mgf NIST17 InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O M+H 1.000 ESI Positive HCD N/A N/A N/A IHNKQIMGVNPMTC-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003269041 Schaftoside CCMSLIB00003552185 565.155 0.831 0.001 1.836 15 1030 565.154 0 162.055 specs_ms.mgf NIST17 InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1 C1C(C(C(C(O1)C2=C(C(=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O M+H 1.000 ESI Positive HCD Shikimates and Phenylpropanoids Flavonoids Flavones MMDUKUSNQNWVET-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003552185 Procyanidin B2 CCMSLIB00003232160 579.150 0.915 0.000 0.000 15 1053 579.150 0 125.966 specs_ms.mgf NIST17 InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1 C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O M+H 1.000 ESI Positive Q-TOF Shikimates and Phenylpropanoids Flavonoids Proanthocyanins XFZJEEAOWLFHDH-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003232160 Naringin CCMSLIB00003194060 581.187 0.782 0.002 3.466 7 1061 581.185 0 199.597 specs_ms.mgf NIST17 InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O M+H 1.000 ESI Positive Q-TOF Shikimates and Phenylpropanoids Flavonoids Flavanones DFPMSGMNTNDNHN-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003194060 Pheophorbide a CCMSLIB00003521896 593.276 0.861 0.000 0.000 7 1083 593.276 0 360.909 specs_ms.mgf NIST17 N/A N/A M+H 1.000 ESI Positive HCD N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00003521896 Tiliroside CCMSLIB00003555996 595.145 0.900 0.001 1.743 8 1093 595.144 0 209.778 specs_ms.mgf NIST17 InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1 C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O M+H 1.000 ESI Positive HCD Shikimates and Phenylpropanoids Flavonoids Flavonols DVGGLGXQSFURLP-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003555996 Kaempferol 3-O-rutinoside CCMSLIB00003236668 595.166 0.965 0.001 1.743 10 1094 595.165 0 182.141 specs_ms.mgf NIST17 InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O M+H 1.000 ESI Positive Q-TOF Shikimates and Phenylpropanoids Flavonoids Flavonols RTATXGUCZHCSNG-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003236668 Rutin CCMSLIB00003236141 611.161 0.929 0.001 1.698 9 1125 611.160 0 175.448 specs_ms.mgf NIST17 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O M+H 1.000 ESI Positive Q-TOF Shikimates and Phenylpropanoids Flavonoids Flavonols IKGXIBQEEMLURG-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003236141 Dilinolenin (9c,12c,15c) CCMSLIB00003302799 613.483 0.825 0.000 0.000 24 1131 613.483 0 394.647 specs_ms.mgf NIST17 InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18- CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC M+H 1.000 ESI Positive HCD Fatty acids Glycerolipids Diacylglycerols RAPBJBKXYYMYAY-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003302799 Narcissin CCMSLIB00003236732 625.176 0.742 0.004 6.444 8 1150 625.172 0 183.881 specs_ms.mgf NIST17 InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16-,18-,19-,21+,22+,23+,24-,27+,28+/m1/s1 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O M+H 1.000 ESI Positive Q-TOF Shikimates and Phenylpropanoids Flavonoids Flavonols UIDGLYUNOUKLBM-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003236732 1-Palmitoyl-2-azelaoylphosphatidylcholine CCMSLIB00003503822 666.434 0.956 0.001 1.465 6 1238 666.435 0 325.282 specs_ms.mgf NIST17 InChI=1S/C33H64NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(37)41-28-30(29-43-45(39,40)42-27-26-34(2,3)4)44-33(38)25-22-19-16-17-20-23-31(35)36/h30H,5-29H2,1-4H3,(H-,35,36,39,40)/t30-/m1/s1 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O M+H 1.000 ESI Positive HCD N/A N/A N/A GHQQYDSARXURNG-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003503822 Erucamide CCMSLIB00003222036 675.676 0.805 0.003 4.426 10 1260 675.679 0 402.870 specs_ms.mgf NIST17 InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9- CCCCCCCCC=CCCCCCCCCCCCC(=O)N 2M+H 1.000 ESI Positive QqQ Fatty acids Fatty amides Primary amides UAUDZVJPLUQNMU-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003222036 1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphocholine CCMSLIB00003268347 758.569 0.755 0.004 5.310 6 1359 758.573 0 559.328 specs_ms.mgf NIST17 InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14-,21-20-/t40-/m1/s1 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC M+H 1.000 ESI Positive HCD N/A N/A N/A JLPULHDHAOZNQI-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003268347 1-palmitoyl-2-linoleoyl-sn-glycero-3-phospho-(1'-rac-glycerol) CCMSLIB00003377262 769.499 0.876 0.003 3.887 10 1370 769.502 0 492.879 specs_ms.mgf NIST17 InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37-38,41-42H,3-10,12,14-16,19-36H2,1-2H3,(H,45,46)/b13-11-,18-17-/t37?,38-/m1/s1 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCC=CCCCCC M+Na 1.000 ESI Positive HCD Fatty acids Glycerophospholipids Glycerophosphoglycerols ATBOMIWRCZXYSZ-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003377262 1-(1Z-Octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine CCMSLIB00003175215 794.606 0.735 0.069 86.874 6 1397 794.537 0 363.388 specs_ms.mgf NIST17 InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,38,41,45H,6-13,15,17-19,21,23-24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b16-14-,22-20-,27-25-,33-31-,41-38-/t45-/m1/s1 CCCCCCCCCCCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC M+H 1.000 ESI Positive QqIT N/A N/A N/A FHHVIBPVBBRLOR-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003175215