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 Spectral Match to D-Mannitol from NIST14 CCMSLIB00003140080 183.086 0.960 0.001 5.501 8 271 183.087 1 330.960 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O M+H 1 ESI Positive qTof Carbohydrates|Fatty acids Fatty acyls|Saccharides Fatty alcohols|Monosaccharides FBPFZTCFMRRESA-KVTDHHQDSA-N mzspec:OMETALIBRARY:CCMSLIB00003140080 Spectral Match to Bolasterone from NIST14 CCMSLIB00003135694 203.107 0.879 0.073 359.407 6 3449 203.180 0 918.469 specs_ms.mgf GNPS-NIST14-MATCHES N/A N/A 203.1 1 ESI Positive IT/ion trap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00003135694 Spectral Match to 8,9-Dihydroxy-5Z,11Z,14Z-eicosatrienoic acid from NIST14 CCMSLIB00003140173 267.209 0.707 0.002 7.424 6 5277 267.211 1 70.196 specs_ms.mgf GNPS-NIST14-MATCHES N/A N/A 267.2 1 ESI Positive IT/ion trap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00003140173 Spectral Match to 9-OxoOTrE from NIST14 CCMSLIB00003139019 275.201 0.841 0.000 0.000 8 5754 275.201 1 1193.680 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 ESI Positive Ion Trap Fatty acids Octadecanoids Other Octadecanoids ACHDMUPTZYZIGR-CUHSZNQNSA-N mzspec:OMETALIBRARY:CCMSLIB00003139019 Spectral Match to D-erythro-Sphinganine from NIST14 CCMSLIB00003138365 302.304 0.790 0.001 3.331 9 5978 302.305 1 1051.010 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O M+H 1 ESI Positive qTof Fatty acids Spingolipids Sphingoid bases OTKJDMGTUTTYMP-ZWKOTPCHSA-N mzspec:OMETALIBRARY:CCMSLIB00003138365 Spectral Match to 13-Docosenamide, (Z)- from NIST14 CCMSLIB00003134514 338.341 0.849 0.001 2.977 8 7033 338.342 1 127.403 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 M+H 1 ESI Positive QQQ Fatty acids Fatty amides Primary amides UAUDZVJPLUQNMU-KTKRTIGZSA-N mzspec:OMETALIBRARY:CCMSLIB00003134514 Spectral Match to 1,2-Diarachidonoyl-sn-glycero-3-phosphocholine from NIST14 CCMSLIB00003139657 830.564 0.946 0.005 5.952 6 9370 830.569 1 5.345 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,32-35,46H,6-13,18-19,24-25,30-31,36-45H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-/t46-/m1/s1 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](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 ESI Positive qTof N/A N/A N/A LZLVZIFMYXDKCN-QJWFYWCHSA-N mzspec:OMETALIBRARY:CCMSLIB00003139657 PC(0:0/20:4); [M+H]+ C28H51N1O7P1 CCMSLIB00010096993 544.340 0.821 0.002 3.588 7 9160 544.342 1 1110.350 specs_ms.mgf PNNL-LIPIDS-POSITIVE N/A N/A M+H 1 LC-ESI Positive HCD; Velos N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00010096993 SM(d19:1/24:0); [M+H]+ C48H98N2O6P1 CCMSLIB00003101288 828.708 0.937 0.155 187.073 6 9369 828.553 1 4.571 specs_ms.mgf PNNL-LIPIDS-POSITIVE N/A N/A M+H 1 LC-ESI Positive CID; Velos N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00003101288 PC(20:4/20:4); [M+H]+ C48H81N1O8P1 CCMSLIB00010095701 830.570 0.941 0.001 1.249 6 9370 830.569 1 5.345 specs_ms.mgf PNNL-LIPIDS-POSITIVE N/A N/A M+H 1 LC-ESI Positive HCD; Velos N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00010095701 3-hydroxylauroyl 2-aminopentanoic acid [M+Na]+ CCMSLIB00013640800 338.230 0.715 0.054 159.612 6 7032 338.284 1 96.067 specs_ms.mgf 3-HYDROXY-ACYL-AMIDES-LIBRARY """InChI=1S/C17H33NO4/c1-3-5-6-7-8-9-10-12-14(19)13-16(20)18-15(11-4-2)17(21)22/h14-15,19H,3-13H2,1-2H3,(H,18,20)(H,21,22)/t14?,15-/m0/s1""" CCCCCCCCCC(O)CC(=O)N[C@@H](CCC)C(=O)O [M+Na]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A PLZAVMTUWUKRPV-LOACHALJSA-N mzspec:OMETALIBRARY:CCMSLIB00013640800 3-hydroxylauroyl valine [M+Na]+ CCMSLIB00013641540 338.230 0.831 0.112 331.134 8 7033 338.342 1 127.403 specs_ms.mgf 3-HYDROXY-ACYL-AMIDES-LIBRARY """InChI=1S/C17H33NO4/c1-4-5-6-7-8-9-10-11-14(19)12-15(20)18-16(13(2)3)17(21)22/h13-14,16,19H,4-12H2,1-3H3,(H,18,20)(H,21,22)/t14?,16-/m0/s1""" CCCCCCCCCC(O)CC(=O)N[C@H](C(=O)O)C(C)C [M+Na]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A QHSBSOPZFWMHEX-WMCAAGNKSA-N mzspec:OMETALIBRARY:CCMSLIB00013641540 Sorbitol (known isomers: 0; isobaric peaks: 2) CCMSLIB00015278970 183.087 0.972 0.000 0.000 8 271 183.087 1 330.960 specs_ms.mgf GNPS-PROPAGATED: MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4?,5+,6+/m1/s1 OC([C@H](O)[C@@H](O)[C@H](O)CO)CO M+H 1 LC-ESI Positive Orbitrap Carbohydrates|Fatty acids Fatty acyls|Saccharides Fatty alcohols|Monosaccharides FBPFZTCFMRRESA-NQAPHZHOSA-N mzspec:OMETALIBRARY:CCMSLIB00015278970 octanoic_acid_(S)-pyrrolodine-2-ylmethanol (known isomers: 2; isobaric peaks: 0) CCMSLIB00015292874 228.196 0.866 0.000 0.000 8 4984 228.196 1 1168.570 specs_ms.mgf GNPS-PROPAGATED: MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5 InChI=1S/C13H25NO2/c1-2-3-4-5-6-9-13(15)16-11-12-8-7-10-14-12/h12,14H,2-11H2,1H3 CCCCCCCC(=O)OCC1CCCN1 M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A DYJSCRDJSVFIEU-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00015292874 Erucamide FiehnHILIC000337 338.342 0.826 0.000 1.173 8 7033 338.342 1 127.403 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 ESI Positive LC-ESI-QFT Fatty acids Fatty amides Primary amides UAUDZVJPLUQNMU-KTKRTIGZSA-N mzspec:OMETALIBRARY:FiehnHILIC000337 Fucoxanthin FiehnHILIC000369 659.430 0.753 0.000 0.185 9 9267 659.430 1 117.084 specs_ms.mgf FIEHN_HILIC_LIBRARY InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12C(C)(C)C[C@@H](C[C@@]1(C)O2)O)/C=C/C=C(\C)/C=C=C3C(C)(C)C[C@@H](C[C@@]3(C)O)OC(=O)C M+H 1 ESI Positive LC-ESI-QFT Terpenoids Carotenoids (C40) Carotenoids (C40, β-β) SJWWTRQNNRNTPU-ABBNZJFMSA-N mzspec:OMETALIBRARY:FiehnHILIC000369 Sorbitol (known isomers: 0; isobaric peaks: 0) CCMSLIB00015554945 183.087 0.964 0.000 0.000 8 271 183.087 1 330.960 specs_ms.mgf GNPS-PROPAGATED: MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-2 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4?,5+,6+/m1/s1 OC([C@H](O)[C@@H](O)[C@H](O)CO)CO M+H 1 LC-ESI Positive Orbitrap Carbohydrates|Fatty acids Fatty acyls|Saccharides Fatty alcohols|Monosaccharides FBPFZTCFMRRESA-NQAPHZHOSA-N mzspec:OMETALIBRARY:CCMSLIB00015554945 octanoic-acid_(S)-pyrrolodine-2-ylmethanol (known isomers: 1; isobaric peaks: 0) CCMSLIB00015389531 228.196 0.866 0.000 0.000 8 4984 228.196 1 1168.570 specs_ms.mgf GNPS-PROPAGATED: MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-2 InChI=1S/C13H25NO2/c1-2-3-4-5-6-9-13(15)16-11-12-8-7-10-14-12/h12,14H,2-11H2,1H3 CCCCCCCC(=O)OCC1CCCN1 M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A DYJSCRDJSVFIEU-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00015389531 L-citrulline VF-NPL-QEHF000510 193.130 0.705 0.168 867.350 7 300 192.962 0 443.141 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 O=C(O)C(N)CCCNC(=N)O M+NH4 1 ESI Positive ESI-QFT Amino acids and Peptides Small peptides Aminoacids RHGKLRLOHDJJDR-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF000510 MUCIC ACID VF-NPL-QEHF011368 228.071 0.887 0.125 546.334 9 4984 228.196 1 1168.570 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4- O=C(O)C(O)C(O)C(O)C(O)C(=O)O M+NH4 1 ESI Positive ESI-QFT Fatty acids Fatty Acids and Conjugates Dicarboxylic acids DSLZVSRJTYRBFB-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF011368 Anhydrobrazilic Acid VF-NPL-QEHF025864 252.087 0.887 0.112 442.837 6 5177 251.975 1 354.176 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C12H10O5/c1-16-8-2-3-9-10(5-8)17-6-7(12(9)15)4-11(13)14/h2-3,5-6H,4H2,1H3,(H,13,14) O=C(O)CC1=COC2=CC(OC)=CC=C2C1=O M+NH4 1 ESI Positive ESI-QFT N/A N/A N/A KVQVEJPIQHNLTM-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF025864 (2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid VF-NPL-QEHF001400 255.099 0.770 0.096 377.493 6 5184 255.003 1 206.516 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(15-9)7(2)11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14)/t7-,8+,9+,10-/m1/s1 O=C(O)C(C)C1OC(CC1)CC(O)CC M+K 1 ESI Positive ESI-QFT HTCUURQJNZBKIA-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF001400 Genistein VF-NPL-QEHF000694 271.060 0.737 0.084 310.174 6 5324 270.976 1 541.430 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 M+H 1 ESI Positive ESI-QFT Shikimates and Phenylpropanoids Isoflavonoids Isoflavones TZBJGXHYKVUXJN-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF000694 7,3',4'-Trihydroxyflavone VF-NPL-QEHF014308 271.060 0.927 0.084 310.174 6 5325 270.976 0 447.400 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC(O)=C(O)C3 M+H 1 ESI Positive ESI-QFT Shikimates and Phenylpropanoids Flavonoids Flavones PVFGJHYLIHMCQD-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF014308 Fucoxanthin VF-NPL-QEHF000010 659.431 0.891 0.001 0.926 10 9267 659.430 1 117.084 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1 O=C(OC1CC(O)(C(=C=CC(=CC=CC(=CC=CC=C(C=CC=C(C(=O)CC23OC3(C)CC(O)CC2(C)C)C)C)C)C)C(C)(C)C1)C)C M+H 1 ESI Positive ESI-QFT Terpenoids Carotenoids (C40) Carotenoids (C40, β-β) SJWWTRQNNRNTPU-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF000010 Mannitol CCMSLIB00012176425 183.087 0.992 0.000 0.000 8 271 183.087 1 330.960 specs_ms.mgf GNPS-LIBRARY InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O M+H 1 LC-ESI Positive Orbitrap Carbohydrates|Fatty acids Fatty acyls|Saccharides Fatty alcohols|Monosaccharides FBPFZTCFMRRESA-KVTDHHQDSA-N mzspec:OMETALIBRARY:CCMSLIB00012176425 1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol CCMSLIB00005725033 203.179 0.851 0.001 4.882 7 3449 203.180 0 918.469 specs_ms.mgf GNPS-LIBRARY InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3 CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O M-H2O+H 1 ESI Positive Orbitrap N/A N/A N/A BUPJOLXWQXEJSQ-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00005725033 Our team detected a feature with assigned 228.1956 m/z value. It's part of our data from a BCAEC metabolomic's analysis using a TripleTOF 5600+ mass spectrometer. If you find a peak with similar m/z value and the assigned MS2 matches our's, please contact us as it is important to understand BCAEC metabolome's changes under simulated T2DM culture condition. As additional information, SIRIUS 4.5.0 assigns C13H25NO2 as the most probable formula. CCMSLIB00005788027 228.196 0.819 0.000 0.000 8 4984 228.196 1 1168.570 specs_ms.mgf GNPS-LIBRARY M+H 1 LC-ESI Positive qTof N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005788027 KU036-6-6-1 CCMSLIB00005716559 301.216 0.707 0.001 3.343 8 5972 301.217 1 8.169 specs_ms.mgf GNPS-LIBRARY N/A OC1=CC(CO)=CC2=C1[C@H](C)CC[C@@]2([H])[C@@](CC/C=C(C)\CO)([H])C M-H2O+H 1 LC-ESI Positive qTof N/A N/A N/A PZGVZDSULIQKDB-ZDVIMMQGSA-N mzspec:OMETALIBRARY:CCMSLIB00005716559 Shinorine CCMSLIB00005436494 333.190 0.818 0.061 183.093 7 7017 333.129 1 441.856 specs_ms.mgf GNPS-LIBRARY COC1=C(CC(CC1=NCC(=O)O)(CO)O)NC(CO)C(=O)O M+H 1 LC-ESI Positive QQQ Amino acids and Peptides|Shikimates and Phenylpropanoids Mycosporine derivatives Mycosporine and Mycosporine-like amino acids HXQQNYSFSLBXQJ-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00005436494 Porphyra-334 CCMSLIB00010013015 347.144 0.799 0.001 2.813 6 7079 347.145 1 444.954 specs_ms.mgf GNPS-LIBRARY InChI=1S/C14H22N2O8/c1-7(18)11(13(21)22)16-9-4-14(23,6-17)3-8(12(9)24-2)15-5-10(19)20/h7,11,16-18,23H,3-6H2,1-2H3,(H,19,20)(H,21,22)/t7-,11+,14?/m0/s1 CC(C(C(=O)O)NC1=C(C(=NCC(=O)O)CC(C1)(CO)O)OC)O M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A AWCCBAPDJMUZOK-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00010013015 DGTS 18:2 CCMSLIB00009919006 498.378 0.718 0.001 2.021 7 9071 498.379 0 1169.490 specs_ms.mgf GNPS-LIBRARY M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00009919006 Diadinoxanthin CCMSLIB00006678138 581.399 0.716 0.000 0.000 13 9190 581.399 1 119.846 specs_ms.mgf GNPS-LIBRARY N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00006678138 3.10S-Hydroxypheophorbide a CCMSLIB00010128701 609.272 0.718 0.001 1.603 8 9221 609.271 1 45.042 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 LC-ESI Positive Orbitrap N/A N/A N/A TXOKSKCKTYISQV-FHCXDJKBSA-N mzspec:OMETALIBRARY:CCMSLIB00010128701 MANNITOL MoNA037084 183.086 0.965 0.001 3.750 8 271 183.087 1 330.960 specs_ms.mgf MONA N/A OCC(O)C(O)C(O)C(O)CO M+H 1 ESI Positive LC-ESI-QFT Carbohydrates|Fatty acids Fatty acyls|Saccharides Fatty alcohols|Monosaccharides FBPFZTCFMRRESA-UHFFFAOYSA-N mzspec:OMETALIBRARY:MoNA037084 INDOXYL SULFATE MoNA038581 214.017 0.943 0.073 341.656 6 3486 214.090 0 1.462 specs_ms.mgf MONA N/A O=S(=O)(O)OC1=CNC=2C=CC=CC12 M+H 1 ESI Positive LC-ESI-QFT Alkaloids Tryptophan alkaloids Simple indole alkaloids BXFFHSIDQOFMLE-UHFFFAOYSA-N mzspec:OMETALIBRARY:MoNA038581 IS_TRIDECANOIC ACID MoNA037716 215.201 0.816 0.213 987.777 8 3500 214.988 0 630.169 specs_ms.mgf MONA N/A O=C(O)CCCCCCCCCCCC M+H 1 ESI Positive LC-ESI-QFT Fatty acids Fatty Acids and Conjugates Unsaturated fatty acids SZHOJFHSIKHZHA-UHFFFAOYSA-N mzspec:OMETALIBRARY:MoNA037716 IS_TRIDECANOIC ACID MoNA037716 215.201 0.718 0.213 987.777 6 3505 214.988 0 589.678 specs_ms.mgf MONA N/A O=C(O)CCCCCCCCCCCC M+H 1 ESI Positive LC-ESI-QFT Fatty acids Fatty Acids and Conjugates Unsaturated fatty acids SZHOJFHSIKHZHA-UHFFFAOYSA-N mzspec:OMETALIBRARY:MoNA037716 IS_TRIDECANOIC ACID MoNA037716 215.201 0.937 0.108 499.880 8 3637 215.093 0 871.820 specs_ms.mgf MONA N/A O=C(O)CCCCCCCCCCCC M+H 1 ESI Positive LC-ESI-QFT Fatty acids Fatty Acids and Conjugates Unsaturated fatty acids SZHOJFHSIKHZHA-UHFFFAOYSA-N mzspec:OMETALIBRARY:MoNA037716 SPHINGANINE MoNA032539 302.305 0.802 0.000 1.211 7 5978 302.305 1 1051.010 specs_ms.mgf MONA N/A OCC(N)C(O)CCCCCCCCCCCCCCC M+H 1 ESI Positive LC-ESI-QTOF Fatty acids Spingolipids Sphingoid bases OTKJDMGTUTTYMP-UHFFFAOYSA-N mzspec:OMETALIBRARY:MoNA032539 Sorbitol (known isomers: 0; isobaric peaks: 2) CCMSLIB00015444839 183.087 0.972 0.000 0.000 8 271 183.087 1 330.960 specs_ms.mgf GNPS-PROPAGATED: MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-3 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4?,5+,6+/m1/s1 OC([C@H](O)[C@@H](O)[C@H](O)CO)CO M+H 1 LC-ESI Positive Orbitrap Carbohydrates|Fatty acids Fatty acyls|Saccharides Fatty alcohols|Monosaccharides FBPFZTCFMRRESA-NQAPHZHOSA-N mzspec:OMETALIBRARY:CCMSLIB00015444839 Sorbitol (known isomers: 0; isobaric peaks: 1) CCMSLIB00015059188 183.087 0.966 0.000 0.000 8 271 183.087 1 330.960 specs_ms.mgf GNPS-PROPAGATED: MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4?,5+,6+/m1/s1 OC([C@H](O)[C@@H](O)[C@H](O)CO)CO M+H 1 LC-ESI Positive Orbitrap Carbohydrates|Fatty acids Fatty acyls|Saccharides Fatty alcohols|Monosaccharides FBPFZTCFMRRESA-NQAPHZHOSA-N mzspec:OMETALIBRARY:CCMSLIB00015059188 L-Pipecolinic-acid_2-heptanol (known isomers: 1; isobaric peaks: 3) CCMSLIB00015049531 228.196 0.844 0.000 0.000 7 4984 228.196 1 1168.570 specs_ms.mgf GNPS-PROPAGATED: MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)16-13(15)12-9-6-7-10-14-12/h11-12,14H,3-10H2,1-2H3 CCCCCC(C)OC(=O)C1CCCCN1 M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A AFXOJUQPYGNTHX-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00015049531 Sorbitol CCMSLIB00013639114 183.086 0.917 0.001 5.501 7 271 183.087 1 330.960 specs_ms.mgf WINE-DB-ORBITRAP InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 [C@H]([C@@H]([C@@H](CO)O)O)([C@H](CO)O)O M+H 0 ESI Positive Orbitrap Carbohydrates|Fatty acids Fatty acyls|Saccharides Fatty alcohols|Monosaccharides FBPFZTCFMRRESA-JGWLITMVSA-N mzspec:OMETALIBRARY:CCMSLIB00013639114 Citric_acid CCMSLIB00013639098 215.016 0.792 0.077 358.094 7 3637 215.093 0 871.820 specs_ms.mgf WINE-DB-ORBITRAP InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) O=C(O)CC(O)(C(=O)O)CC(=O)O M+Na 0 ESI Positive Orbitrap Fatty acids Fatty Acids and Conjugates Hydroxy fatty acids KRKNYBCHXYNGOX-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00013639098 Dihydrosphingosine CCMSLIB00000479616 302.310 0.782 0.005 16.555 9 5978 302.305 1 1051.010 specs_ms.mgf GNPS-EMBL-MCF """InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1""" N/A M+H 1 DI-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00000479616 """Candidate Dihydroxylated bile acid (delta mass -54.9582; sirius atomic difference: -2C, 3H, 1N, -3O; buddy atomic difference: -2C, 3H, 1N, -3O)""" CCMSLIB00010255075 338.342 0.763 0.000 0.000 9 7033 338.342 1 127.403 specs_ms.mgf GNPS-PROPAGATED: GNPS-BILE-ACID-MODIFICATIONS N/A N/A M+H 0 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00010255075 Arg-C19:0 CCMSLIB00011435552 455.396 0.732 0.012 26.336 7 8950 455.384 1 1134.430 specs_ms.mgf ECG-ACYL-AMIDES-C4-C24-LIBRARY InChI=1S/C25H50N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(30)29-22(24(31)32)19-18-21-28-25(26)27/h22H,2-21H2,1H3,(H,29,30)(H,31,32)(H4,26,27,28) CCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O M+H 1 ESI Positive Orbitrap N/A N/A N/A NUXKOQCVGSQCKY-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00011435552 Sorbol PR100279 183.087 0.946 0.000 1.000 7 271 183.087 1 330.960 specs_ms.mgf MASSBANK InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6+ OCC(O)C(O)C(O)C(O)CO M+H 1 ESI Positive LC-ESI-QTOF Carbohydrates|Fatty acids Fatty acyls|Saccharides Fatty alcohols|Monosaccharides FBPFZTCFMRRESA-UHFFFAOYSA-N mzspec:OMETALIBRARY:PR100279 N-Butylbenzenesulfonamide SM823401 214.090 0.919 0.000 1.853 6 3486 214.090 0 1.462 specs_ms.mgf MASSBANK InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 CCCCNS(=O)(=O)C1=CC=CC=C1 M+H 1 ESI Positive LC-ESI-QFT IPRJXAGUEGOFGG-UHFFFAOYSA-N mzspec:OMETALIBRARY:SM823401 N,4-dimethyl-N-nitrosobenzenesulfonamide EQ345901 215.048 0.768 0.045 206.976 6 3637 215.093 0 871.820 specs_ms.mgf MASSBANK InChI=1S/C8H10N2O3S/c1-7-3-5-8(6-4-7)14(12,13)10(2)9-11/h3-6H,1-2H3 O=S(=O)(c1ccc(cc1)C)N(N=O)C M+H 1 ESI Positive LC-ESI-QFT N/A N/A N/A FFKZOUIEAHOBHW-UHFFFAOYSA-N mzspec:OMETALIBRARY:EQ345901 Sphinganine MSBNK-mFam-MC20_002014 302.305 0.811 0.000 1.211 7 5978 302.305 1 1051.010 specs_ms.mgf MASSBANK InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO M+H 1 ESI Positive LC-ESI-ITFT Fatty acids Spingolipids Sphingoid bases OTKJDMGTUTTYMP-ZWKOTPCHSA-N mzspec:OMETALIBRARY:MSBNK-mFam-MC20_002014 Erucamide MSBNK-UFZ-UFZ078501 338.342 0.770 0.000 0.902 8 7033 338.342 1 127.403 specs_ms.mgf MASSBANK 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 ESI Positive LC-ESI-QFT Fatty acids Fatty amides Primary amides UAUDZVJPLUQNMU-KTKRTIGZSA-N mzspec:OMETALIBRARY:MSBNK-UFZ-UFZ078501 Fucoxanthin MSJ00147 659.431 0.838 0.001 0.926 9 9267 659.430 1 117.084 specs_ms.mgf MASSBANK InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O M+H 1 ESI Positive LC-ESI-QTOF Terpenoids Carotenoids (C40) Carotenoids (C40, β-β) SJWWTRQNNRNTPU-ABBNZJFMSA-N mzspec:OMETALIBRARY:MSJ00147 D-Mannitol CCMSLIB00003192743 183.086 0.941 0.001 5.501 8 271 183.087 1 330.960 specs_ms.mgf NIST17 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 C(C(C(C(C(CO)O)O)O)O)O M+H 1 ESI Positive Q-TOF Carbohydrates|Fatty acids Fatty acyls|Saccharides Fatty alcohols|Monosaccharides FBPFZTCFMRRESA-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003192743 Farnesal CCMSLIB00003645922 203.179 0.951 0.001 4.882 7 3449 203.180 0 918.469 specs_ms.mgf NIST17 InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+ CC(=CCCC(=CCCC(=CC=O)C)C)C M+H-H2O 1 ESI Positive HCD Terpenoids Sesquiterpenoids Farnesane sesquiterpenoids YHRUHBBTQZKMEX-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003645922 N-(tert-Butyl)benzenesulfonamide CCMSLIB00003221820 214.090 0.898 0.000 0.000 6 3486 214.090 0 1.462 specs_ms.mgf NIST17 InChI=1S/C10H15NO2S/c1-10(2,3)11-14(12,13)9-7-5-4-6-8-9/h4-8,11H,1-3H3 CC(C)(C)NS(=O)(=O)C1=CC=CC=C1 M+H 1 ESI Positive QqQ Alkaloids FFUBXANSXRGVKW-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003221820 14,15-Epoxy-5Z,8Z,11Z-eicosatrienoic acid CCMSLIB00003584108 267.200 0.738 0.011 41.117 6 5277 267.211 1 70.196 specs_ms.mgf NIST17 InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10- CCCCCC1C(O1)CC=CCC=CCC=CCCCC(=O)O 267.2 1 ESI Positive IT/ion trap Fatty acids Eicosanoids Epoxyeicosatrienoic acids|Hepoxilins JBSCUHKPLGKXKH-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003584108 Arachidonoyl ethanolamide phosphate CCMSLIB00003333894 269.300 0.822 0.073 271.066 8 5320 269.227 1 1160.540 specs_ms.mgf NIST17 InChI=1S/C22H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28-29(25,26)27/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)(H2,25,26,27)/b7-6-,10-9-,13-12-,16-15- CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCOP(=O)(O)O 269.3 1 ESI Positive IT/ion trap Fatty acids Fatty amides N-acyl amines PZPHIQQEQWCEGG-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003333894 17.alpha.-Methyl-5.beta.-androstan-3.alpha.,17.beta.-diol CCMSLIB00003494960 271.242 0.809 0.000 0.000 9 5737 271.242 1 89.025 specs_ms.mgf NIST17 InChI=1S/C20H34O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h13-17,21-22H,4-12H2,1-3H3/t13-,14-,15-,16+,17+,18+,19+,20+/m1/s1 CC12CCC(CC1CCC3C2CCC4(C3CCC4(C)O)C)O M+H-2H2O 1 ESI Positive HCD Terpenoids Steroids Androstane steroids QGKQXZFZOIQFBI-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003494960 9-Oxo-10E,12Z,15Z-octadecatrienoic acid CCMSLIB00003257756 275.201 0.872 0.000 0.000 7 5754 275.201 1 1193.680 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 ESI Positive IT-FT/ion trap with FTMS Fatty acids Octadecanoids Other Octadecanoids ACHDMUPTZYZIGR-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003257756 Prostaglandin F2.alpha. CCMSLIB00003721724 301.216 0.870 0.000 0.000 13 5971 301.216 1 1106.450 specs_ms.mgf NIST17 InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O M+H-3H2O 1 ESI Positive HCD Fatty acids Eicosanoids Isoprostanes|Prostaglandins PXGPLTODNUVGFL-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003721724 D-erythro-Sphinganine CCMSLIB00003480389 302.305 0.825 0.000 0.000 7 5978 302.305 1 1051.010 specs_ms.mgf NIST17 InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 CCCCCCCCCCCCCCCC(C(CO)N)O M+H 1 ESI Positive HCD Fatty acids Spingolipids Sphingoid bases OTKJDMGTUTTYMP-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003480389 1-Palmitoylglycerol CCMSLIB00003446867 313.274 0.975 0.000 0.000 8 6146 313.274 1 3.793 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-H2O 1 ESI Positive HCD Fatty acids Glycerolipids Monoacylglycerols QHZLMUACJMDIAE-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003446867 15-Ketoprostaglandin F2.alpha. CCMSLIB00003338050 335.222 0.821 0.000 0.000 11 7026 335.222 1 1160.110 specs_ms.mgf NIST17 InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1 CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O M+H-H2O 1 ESI Positive HCD Fatty acids Eicosanoids Isoprostanes|Prostaglandins LOLJEILMPWPILA-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003338050 Erucamide CCMSLIB00003222001 338.342 0.810 0.000 0.000 6 7033 338.342 1 127.403 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 ESI Positive QqQ Fatty acids Fatty amides Primary amides UAUDZVJPLUQNMU-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003222001 N-Acetyldihydrosphingosine CCMSLIB00003557046 344.316 0.900 0.000 0.000 8 7060 344.316 1 1188.160 specs_ms.mgf NIST17 InChI=1S/C20H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h19-20,22,24H,3-17H2,1-2H3,(H,21,23)/t19-,20+/m0/s1 CCCCCCCCCCCCCCCC(C(CO)NC(=O)C)O M+H 1 ESI Positive HCD Fatty acids Spingolipids Ceramides|Sphingoid bases CRJGESKKUOMBCT-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003557046 Methanone, (4-methyl-1-naphthalenyl)[1-(4-penten-1-yl)-1H-indol-3-yl]- CCMSLIB00003420879 376.167 0.848 0.092 244.600 6 7244 376.259 1 1.100 specs_ms.mgf NIST17 InChI=1S/C25H23NO/c1-3-4-9-16-26-17-23(21-12-7-8-13-24(21)26)25(27)22-15-14-18(2)19-10-5-6-11-20(19)22/h3,5-8,10-15,17H,1,4,9,16H2,2H3 CC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCCC=C M+Na 1 ESI Positive IT/ion trap Alkaloids FJRCMNJZLRNCND-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003420879 1-Arachidonoylglycerol CCMSLIB00003408235 379.284 0.752 0.000 0.000 11 7262 379.284 1 1074.380 specs_ms.mgf NIST17 InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15- CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(CO)O M+H 1 ESI Positive HCD Fatty acids Glycerolipids Monoacylglycerols DCPCOKIYJYGMDN-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003408235 N-tert-Butoxycarbonyl-O-triisopropylsilyl-3-iodothyronamine CCMSLIB00003613677 634.182 0.887 0.271 427.316 9 9236 634.453 1 63.873 specs_ms.mgf NIST17 InChI=1S/C28H42INO4Si/c1-19(2)35(20(3)4,21(5)6)34-24-13-11-23(12-14-24)32-26-15-10-22(18-25(26)29)16-17-30-27(31)33-28(7,8)9/h10-15,18-21H,16-17H2,1-9H3,(H,30,31) CC(C)[Si](C(C)C)(C(C)C)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)CCNC(=O)OC(C)(C)C)I M+Na 1 ESI Positive HCD XSNORFLDJDHTFB-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003613677 Fucoxanthin CCMSLIB00003711476 641.420 0.791 0.001 1.618 10 9256 641.421 1 121.031 specs_ms.mgf NIST17 InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+ CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)OC(=O)C)(C)C M+H-H2O 1 ESI Positive HCD Terpenoids Carotenoids (C40) Carotenoids (C40, β-β) SJWWTRQNNRNTPU-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003711476 Fucoxanthin CCMSLIB00003711463 659.431 0.773 0.001 1.573 10 9267 659.430 1 117.084 specs_ms.mgf NIST17 InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+ CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)OC(=O)C)(C)C M+H 1 ESI Positive HCD Terpenoids Carotenoids (C40) Carotenoids (C40, β-β) SJWWTRQNNRNTPU-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003711463 D-Mannitol (known isomers: 0; isobaric peaks: 0) CCMSLIB00015062611 183.086 0.716 0.001 5.501 6 271 183.087 1 330.960 specs_ms.mgf GNPS-PROPAGATED: MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O M+H 1 LC-ESI Positive Orbitrap Carbohydrates|Fatty acids Fatty acyls|Saccharides Fatty alcohols|Monosaccharides FBPFZTCFMRRESA-KVTDHHQDSA-N mzspec:OMETALIBRARY:CCMSLIB00015062611 octanoic-acid_L-valine (known isomers: 2; isobaric peaks: 1) CCMSLIB00014978191 226.180 0.929 0.000 0.000 9 4976 226.180 1 1114.250 specs_ms.mgf GNPS-PROPAGATED: MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2 InChI=1S/C13H25NO3/c1-4-5-6-7-8-9-11(15)14-12(10(2)3)13(16)17/h10,12H,4-9H2,1-3H3,(H,14,15)(H,16,17)/t12-/m0/s1 CCCCCCCC(=O)N[C@H](C(=O)O)C(C)C M+H-H2O 1 LC-ESI Positive Orbitrap N/A N/A N/A SZUMGHGZFKDFPU-LBPRGKRZSA-N mzspec:OMETALIBRARY:CCMSLIB00014978191 hexanoic-acid_L-lysine (known isomers: 5; isobaric peaks: 1) CCMSLIB00014962431 227.176 0.898 0.000 0.000 6 4977 227.176 1 469.804 specs_ms.mgf GNPS-PROPAGATED: MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2 InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-9-6-5-7-10(13)12(16)17/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1 CCCCCC(=O)NCCCC[C@H](N)C(=O)O M+H-H2O 1 LC-ESI Positive Orbitrap N/A N/A N/A XDKVCMBARNEADF-JTQLQIEISA-N mzspec:OMETALIBRARY:CCMSLIB00014962431 hex-5-ynoic-acid_1-hepatanol (known isomers: 3; isobaric peaks: 0) CCMSLIB00015066768 228.196 0.855 0.000 0.000 8 4984 228.196 1 1168.570 specs_ms.mgf GNPS-PROPAGATED: MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2 InChI=1S/C13H22O2/c1-3-5-7-8-10-12-15-13(14)11-9-6-4-2/h2H,3,5-12H2,1H3 C#CCCCC(=O)OCCCCCCC M+NH4 1 LC-ESI Positive Orbitrap N/A N/A N/A OOYRBPSRMVRDTA-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00015066768 10-undecenoic-acid_undecanoic-acid_D-ribose (known isomers: 11; isobaric peaks: 0) CCMSLIB00015141020 502.375 0.868 0.001 2.005 12 9096 502.374 1 104.778 specs_ms.mgf GNPS-PROPAGATED: MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2 InChI=1S/C27H48O7/c1-3-5-7-9-11-13-15-17-19-25(30)33-22-24(27(32)23(29)21-28)34-26(31)20-18-16-14-12-10-8-6-4-2/h4,21,23-24,27,29,32H,2-3,5-20,22H2,1H3/t23-,24+,27-/m0/s1 C=CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)[C@@H](O)[C@@H](O)C=O M+NH4 1 LC-ESI Positive Orbitrap N/A N/A N/A VUWUPFNNDNEMGL-XFAFFCHDSA-N mzspec:OMETALIBRARY:CCMSLIB00015141020 N-butylbenzenesulfonamide_CE30 CCMSLIB00013940419 214.090 0.701 0.000 0.000 6 3486 214.090 0 1.462 specs_ms.mgf WFSR-LIBRARY """InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3""" CCCCNS(=O)(=O)C1=CC=CC=C1 M+H 1 ESI Positive Orbitrap IPRJXAGUEGOFGG-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00013940419 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]- CCMSLIB00000855980 275.200 0.718 0.001 3.549 7 5754 275.201 1 1193.680 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-H2O+H 1 LC-ESI positive Maxis II HD Q-TOF Bruker Polyketides Cyclic polyketides Monacolins and Monacolin derivatives XQUGJIFOYBNDBQ-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000855980 Sorbitol (known isomers: 0; isobaric peaks: 0) CCMSLIB00015045644 183.086 0.947 0.001 5.501 7 271 183.087 1 330.960 specs_ms.mgf GNPS-PROPAGATED: MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4?,5+,6+/m1/s1 OC([C@H](O)[C@@H](O)[C@H](O)CO)CO M+H 1 LC-ESI Positive Orbitrap Carbohydrates|Fatty acids Fatty acyls|Saccharides Fatty alcohols|Monosaccharides FBPFZTCFMRRESA-NQAPHZHOSA-N mzspec:OMETALIBRARY:CCMSLIB00015045644 octanoic-acid_(S)-pyrrolodine-2-ylmethanol (known isomers: 3; isobaric peaks: 0) CCMSLIB00015034600 228.196 0.866 0.000 0.000 8 4984 228.196 1 1168.570 specs_ms.mgf GNPS-PROPAGATED: MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3 InChI=1S/C13H25NO2/c1-2-3-4-5-6-9-13(15)16-11-12-8-7-10-14-12/h12,14H,2-11H2,1H3 CCCCCCCC(=O)OCC1CCCN1 M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A DYJSCRDJSVFIEU-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00015034600 Conjugate of Isosorbide (delta mass: 36.0456 Da; putative annotation: N/A; putative formula: N/A) CCMSLIB00017212199 183.111 0.901 0.024 130.996 7 271 183.087 1 330.960 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-2 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017212199 Conjugate of 2-Methylimidazole (delta mass: 113.9408 Da; putative annotation: N/A; putative formula: C3H-2O3S) CCMSLIB00017282967 197.001 0.917 0.000 0.000 7 2280 197.001 0 28.068 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-2 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017282967 Conjugate of D-(+)-Ribonic acid .gamma.-lactone (delta mass: 50.0184 Da; putative annotation: N/A; putative formula: C4H2) CCMSLIB00017230961 199.063 0.805 0.125 627.942 7 2496 199.188 1 447.568 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-2 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017230961 Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 55.0768 Da; putative annotation: N/A; putative formula: C4H9NO-1) CCMSLIB00017265357 215.093 0.827 0.105 488.141 8 3500 214.988 0 630.169 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-2 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017265357 Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 55.0768 Da; putative annotation: N/A; putative formula: C4H9NO-1) CCMSLIB00017265357 215.093 0.725 0.105 488.141 6 3505 214.988 0 589.678 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-2 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017265357 Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 55.0768 Da; putative annotation: N/A; putative formula: C4H9NO-1) CCMSLIB00017265357 215.093 0.957 0.000 0.000 8 3637 215.093 0 871.820 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-2 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017265357 Conjugate of 2-Deoxy-D-ribose (delta mass: 83.0733 Da; putative annotation: N/A; putative formula: C5H9N) CCMSLIB00017216525 218.139 0.704 0.013 59.527 8 4047 218.152 0 309.906 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-2 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017216525 Conjugate of cis-5-Dodecenoic acid (delta mass: 27.0108 Da; putative annotation: N/A; putative formula: CHN) CCMSLIB00017236276 226.180 0.757 0.000 0.000 7 4976 226.180 1 1114.250 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-2 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017236276 Conjugate of N,N-Diethyl-2-aminoethanol (delta mass: 109.0574 Da; putative annotation: N/A; putative formula: N/A) CCMSLIB00017265567 227.180 0.936 0.004 17.598 6 4977 227.176 1 469.804 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-2 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017265567 Conjugate of D-(+)-Galactose (delta mass: 74.0593 Da; putative annotation: N/A; putative formula: CH6N4) CCMSLIB00017213284 255.130 0.843 0.022 86.243 7 5204 255.108 1 330.573 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-2 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017213284 Conjugate of (+)-Cycloisolongifol-5-ol (delta mass: 43.0425 Da; putative annotation: N/A; putative formula: C2H5N) CCMSLIB00017217549 264.233 0.919 0.001 3.811 8 5263 264.232 1 901.755 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-2 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017217549 Conjugate of 5-Methyl-1H,2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (delta mass: 76.0197 Da; putative annotation: N/A; putative formula: CH5N2P) CCMSLIB00017321301 276.102 0.898 0.001 3.537 8 5755 276.101 1 348.615 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-2 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017321301 Conjugate of 1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol (delta mass: 59.0369 Da; putative annotation: N/A; putative formula: C2H5NO) CCMSLIB00017217947 280.227 0.804 0.013 46.393 7 5784 280.240 0 472.135 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-2 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017217947 Conjugate of 2-Methylpentadecanoic acid (delta mass: 56.0624 Da; putative annotation: N/A; putative formula: C4H8) CCMSLIB00017237924 313.310 0.867 0.036 114.936 6 6146 313.274 1 3.793 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-2 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017237924 Conjugate of 9,12-Octadecadiynoic acid (delta mass: 73.9138 Da; putative annotation: N/A; putative formula: N/A) CCMSLIB00017218180 351.130 0.723 0.122 347.476 9 7117 351.252 1 10.501 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-2 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017218180 Conjugate of NCGC00179862-03_C20H32O2_1-Naphthalenecarboxaldehyde, decahydro-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylene-, (1R,4aR,5S)- (delta mass: 74.0366 Da; putative annotation: N/A; putative formula: C3H6O2) CCMSLIB00017232853 379.284 0.817 0.000 0.000 11 7262 379.284 1 1074.380 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-2 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017232853 Conjugate of 19-Norandrosterone (delta mass: 124.0679 Da; putative annotation: N/A; putative formula: C11H8O-1) CCMSLIB00017225100 401.284 0.813 0.000 0.000 9 8755 401.284 1 139.537 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-2 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017225100 Conjugate of 5-Androsten-3.beta.,16.alpha.-diol-17-one (delta mass: 114.082 Da; putative annotation: N/A; putative formula: C10H10O-1) CCMSLIB00017243415 419.293 0.825 0.001 2.402 7 8796 419.294 1 147.270 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-2 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017243415 Conjugate of (6.alpha.,11.beta.)-11-hydroxy-6-methylpregn-4-ene-3,20-dione (delta mass: 90.0472 Da; putative annotation: N/A; putative formula: C7H6) CCMSLIB00017242640 435.290 0.875 0.001 2.314 9 8856 435.289 1 153.438 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-2 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017242640 Conjugate of Spectral Match to D-(+)-Mannose from NIST14 (delta mass: 328.1376 Da; putative annotation: N/A; putative formula: C15H25N2O2PS) CCMSLIB00017217580 509.208 0.871 0.000 0.000 7 9107 509.208 1 327.869 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-2 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017217580 D-Mannitol (known isomers: 0; isobaric peaks: 0) CCMSLIB00015138674 183.086 0.842 0.001 5.501 7 271 183.087 1 330.960 specs_ms.mgf GNPS-PROPAGATED: MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O M+H 1 LC-ESI Positive Orbitrap Carbohydrates|Fatty acids Fatty acyls|Saccharides Fatty alcohols|Monosaccharides FBPFZTCFMRRESA-KVTDHHQDSA-N mzspec:OMETALIBRARY:CCMSLIB00015138674 1-Aminocyclohexanecarboxylic acid_(S)-(+)-2-hexanol (known isomers: 1; isobaric peaks: 5) CCMSLIB00014903290 228.196 0.843 0.000 0.000 8 4984 228.196 1 1168.570 specs_ms.mgf GNPS-PROPAGATED: MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1 InChI=1S/C13H25NO2/c1-3-4-8-11(2)16-12(15)13(14)9-6-5-7-10-13/h11H,3-10,14H2,1-2H3/t11-/m0/s1 CCCC[C@H](C)OC(=O)C1(N)CCCCC1 M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A XXNKENJIBIBINV-NSHDSACASA-N mzspec:OMETALIBRARY:CCMSLIB00014903290 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) CCMSLIB00016343993 228.196 0.837 0.000 0.000 7 4984 228.196 1 1168.570 specs_ms.mgf GNPS-ALKYLAMINES-LIBRARY InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) CCCCCC(C)NC1(C(=O)O)CCCC1 [M+H]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A XUBVKXDFQPXWCH-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00016343993 D-Mannitol (known isomers: 0; isobaric peaks: 0) CCMSLIB00015453013 183.086 0.842 0.001 5.501 7 271 183.087 1 330.960 specs_ms.mgf GNPS-PROPAGATED: MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-1 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O M+H 1 LC-ESI Positive Orbitrap Carbohydrates|Fatty acids Fatty acyls|Saccharides Fatty alcohols|Monosaccharides FBPFZTCFMRRESA-KVTDHHQDSA-N mzspec:OMETALIBRARY:CCMSLIB00015453013 octanoic-acid_L-valine (known isomers: 0; isobaric peaks: 1) CCMSLIB00015487313 226.180 0.929 0.000 0.000 9 4976 226.180 1 1114.250 specs_ms.mgf GNPS-PROPAGATED: MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-1 InChI=1S/C13H25NO3/c1-4-5-6-7-8-9-11(15)14-12(10(2)3)13(16)17/h10,12H,4-9H2,1-3H3,(H,14,15)(H,16,17)/t12-/m0/s1 CCCCCCCC(=O)N[C@H](C(=O)O)C(C)C M+H-H2O 1 LC-ESI Positive Orbitrap N/A N/A N/A SZUMGHGZFKDFPU-LBPRGKRZSA-N mzspec:OMETALIBRARY:CCMSLIB00015487313 MANNITOL MoNA_spec73199 183.086 0.965 0.001 3.750 8 271 183.087 1 330.960 specs_ms.mgf METFRAG-MONA-LOW-RES NA N/A 1 positive N/A N/A N/A N/A mzspec:OMETALIBRARY:MoNA_spec73199 L-citrulline MoNA_spec35985 193.130 0.705 0.168 867.350 7 300 192.962 0 443.141 specs_ms.mgf METFRAG-MONA-LOW-RES 1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 N/A 1 positive N/A N/A N/A N/A mzspec:OMETALIBRARY:MoNA_spec35985 INDOXYL SULFATE MoNA_spec71705 214.017 0.943 0.073 341.656 6 3486 214.090 0 1.462 specs_ms.mgf METFRAG-MONA-LOW-RES NA N/A 1 positive N/A N/A N/A N/A mzspec:OMETALIBRARY:MoNA_spec71705 IS_TRIDECANOIC ACID MoNA_spec72569 215.201 0.816 0.213 987.777 8 3500 214.988 0 630.169 specs_ms.mgf METFRAG-MONA-LOW-RES NA N/A 1 positive N/A N/A N/A N/A mzspec:OMETALIBRARY:MoNA_spec72569 IS_TRIDECANOIC ACID MoNA_spec72569 215.201 0.718 0.213 987.777 6 3505 214.988 0 589.678 specs_ms.mgf METFRAG-MONA-LOW-RES NA N/A 1 positive N/A N/A N/A N/A mzspec:OMETALIBRARY:MoNA_spec72569 IS_TRIDECANOIC ACID MoNA_spec72569 215.201 0.937 0.108 499.880 8 3637 215.093 0 871.820 specs_ms.mgf METFRAG-MONA-LOW-RES NA N/A 1 positive N/A N/A N/A N/A mzspec:OMETALIBRARY:MoNA_spec72569 MUCIC ACID MoNA_spec25339 228.071 0.887 0.125 546.334 9 4984 228.196 1 1168.570 specs_ms.mgf METFRAG-MONA-LOW-RES 1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4- N/A 1 positive N/A N/A N/A N/A mzspec:OMETALIBRARY:MoNA_spec25339 Anhydrobrazilic Acid MoNA_spec11953 252.087 0.887 0.112 442.837 6 5177 251.975 1 354.176 specs_ms.mgf METFRAG-MONA-LOW-RES 1S/C12H10O5/c1-16-8-2-3-9-10(5-8)17-6-7(12(9)15)4-11(13)14/h2-3,5-6H,4H2,1H3,(H,13,14) N/A 1 positive N/A N/A N/A N/A mzspec:OMETALIBRARY:MoNA_spec11953 7,3',4'-Trihydroxyflavone MoNA_spec22779 271.060 0.928 0.084 310.174 6 5325 270.976 0 447.400 specs_ms.mgf METFRAG-MONA-LOW-RES 1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H N/A 1 positive N/A N/A N/A N/A mzspec:OMETALIBRARY:MoNA_spec22779 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]- MoNA_spec126376 275.200 0.718 0.001 3.549 7 5754 275.201 1 1193.680 specs_ms.mgf METFRAG-MONA-LOW-RES 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 N/A 1 positive N/A N/A N/A N/A mzspec:OMETALIBRARY:MoNA_spec126376 Dihydrosphingosine MoNA_spec96678 302.000 0.853 0.305 1009.910 9 5978 302.305 1 1051.010 specs_ms.mgf METFRAG-MONA-LOW-RES 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 N/A 1 positive N/A N/A N/A N/A mzspec:OMETALIBRARY:MoNA_spec96678 Shinorine MoNA_spec124952 333.190 0.818 0.061 183.093 7 7017 333.129 1 441.856 specs_ms.mgf METFRAG-MONA-LOW-RES NA N/A 1 positive N/A N/A N/A N/A mzspec:OMETALIBRARY:MoNA_spec124952 Erucamide MoNA_spec106267 338.342 0.826 0.000 1.173 8 7033 338.342 1 127.403 specs_ms.mgf METFRAG-MONA-LOW-RES NA N/A 1 positive N/A N/A N/A N/A mzspec:OMETALIBRARY:MoNA_spec106267 Fucoxanthin MoNA_spec36485 659.431 0.895 0.001 0.926 9 9267 659.430 1 117.084 specs_ms.mgf METFRAG-MONA-LOW-RES 1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1 N/A 1 positive N/A N/A N/A N/A mzspec:OMETALIBRARY:MoNA_spec36485 Conjugate of 6-Methyltetrahydro-2H-pyran-2,4,5-triol (delta mass: 32.0416 Da; putative annotation: N/A; putative formula: N/A) CCMSLIB00017225350 181.122 0.865 0.000 0.000 6 269 181.122 1 180.284 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-3 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017225350 Conjugate of 3-Methylcrotonylglycine (delta mass: 56.0657 Da; putative annotation: N/A; putative formula: C4H8) CCMSLIB00017296778 214.147 0.853 0.057 266.204 7 3486 214.090 0 1.462 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-3 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017296778 Conjugate of 2-Keto-L-gulonic acid (delta mass: 19.9378 Da; putative annotation: N/A; putative formula: N/A) CCMSLIB00017305855 214.988 0.859 0.000 0.000 8 3500 214.988 0 630.169 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-3 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017305855 Conjugate of 2-Keto-L-gulonic acid (delta mass: 19.9378 Da; putative annotation: N/A; putative formula: N/A) CCMSLIB00017305855 214.988 0.769 0.105 488.379 6 3637 215.093 0 871.820 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-3 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017305855 Conjugate of 2-[4-(dimethylamino)butyl]isothiourea (delta mass: 46.0121 Da; putative annotation: N/A; putative formula: H3N2O-1P) CCMSLIB00017125884 222.134 0.723 0.000 0.000 6 4683 222.134 1 329.660 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-3 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017125884 Conjugate of 12-Hydroxydodecanoic acid CollisionEnergy:205060 (delta mass: 9.0002 Da; putative annotation: N/A; putative formula: C13H18N6O4S) CCMSLIB00017234098 226.180 0.902 0.000 0.000 9 4976 226.180 1 1114.250 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-3 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017234098 Conjugate of N-alpha-methylhistamine (delta mass: 102.0933 Da; putative annotation: N/A; putative formula: C3H10N4) CCMSLIB00017248030 228.196 0.862 0.000 0.000 8 4984 228.196 1 1168.570 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-3 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017248030 Conjugate of D-(+)-Ribonic acid .gamma.-lactone (delta mass: 95.0011 Da; putative annotation: N/A; putative formula: C4HNO2) CCMSLIB00017295418 244.046 0.936 0.001 4.127 10 5115 244.045 1 346.433 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-3 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017295418 Conjugate of ((1S)-5-Methyl-1-(4-methylpent-3-en-1-yl)-2-oxabicyclo[2.2.2]octan-4-yl)methanol (delta mass: 23.0158 Da; putative annotation: N/A; putative formula: C2HNO-1) CCMSLIB00017190573 262.216 0.726 0.037 141.057 7 5260 262.253 1 878.786 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-3 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017190573 Conjugate of Xylitol (delta mass: 118.1653 Da; putative annotation: N/A; putative formula: N/A) CCMSLIB00017296448 271.241 0.790 0.001 3.713 8 5737 271.242 1 89.025 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-3 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017296448 Conjugate of Carabrol (delta mass: 23.9958 Da; putative annotation: N/A; putative formula: N/A) CCMSLIB00017167895 275.160 0.762 0.041 148.950 6 5754 275.201 1 1193.680 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-3 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017167895 Conjugate of 6-(2-Hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,5-diol (delta mass: 23.0158 Da; putative annotation: N/A; putative formula: C2HNO-1) CCMSLIB00017231706 280.227 0.819 0.013 46.393 7 5784 280.240 0 472.135 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-3 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017231706 Conjugate of 2-Methylpentadecanoic acid (delta mass: 56.0263 Da; putative annotation: N/A; putative formula: C3H4O) CCMSLIB00017197693 313.274 0.873 0.000 0.000 7 6146 313.274 1 3.793 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-3 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017197693 Conjugate of Methyl 12-hydroxystearate (delta mass: 23.0139 Da; putative annotation: N/A; putative formula: C2HNO-1) CCMSLIB00017155359 338.303 0.701 0.019 56.200 6 7032 338.284 1 96.067 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-3 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017155359 Conjugate of trans-13-Octadecenoic acid (delta mass: 55.0423 Da; putative annotation: N/A; putative formula: C3H5N) CCMSLIB00017226121 338.306 0.918 0.036 106.444 9 7033 338.342 1 127.403 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-3 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017226121 Conjugate of 5.beta.-Androsterone (delta mass: 60.0211 Da; putative annotation: N/A; putative formula: C2H4O2) CCMSLIB00017177182 351.253 0.708 0.001 2.780 10 7117 351.252 1 10.501 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-3 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017177182 Conjugate of 14-Hydroxycodeinone (delta mass: 47.0485 Da; putative annotation: N/A; putative formula: N/A) CCMSLIB00017126335 361.187 0.858 0.000 0.000 11 7128 361.187 0 412.875 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-3 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017126335 Conjugate of Bamethane (delta mass: 177.1002 Da; putative annotation: N/A; putative formula: C7H15NO4) CCMSLIB00017124309 387.249 0.898 0.000 0.000 11 7293 387.249 1 897.443 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-3 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017124309 Conjugate of 9-Deoxy-9-methyleneprostaglandin E2 (delta mass: 68.0415 Da; putative annotation: N/A; putative formula: N/A) CCMSLIB00017226807 419.294 0.835 0.000 0.000 8 8796 419.294 1 147.270 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-3 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017226807 Conjugate of Avocadene acetate (delta mass: 116.0992 Da; putative annotation: N/A; putative formula: C10H12O-1) CCMSLIB00017310571 445.368 0.726 0.000 0.000 8 8896 445.368 1 178.287 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-3 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017310571 Conjugate of 2-Amino-4-tert-amylphenol (delta mass: 322.2354 Da; putative annotation: N/A; putative formula: C20H36O-1P2) CCMSLIB00017138284 502.374 0.730 0.000 0.000 12 9096 502.374 1 104.778 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-3 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017138284 Conjugate of Curcumol (delta mass: 347.2312 Da; putative annotation: 1H-Indazole-3-carboxamide, 1-pentyl-N-tricyclo[3.3.1.1(3,7)]dec-1-yl-; putative formula: C23H29N3) CCMSLIB00017151974 584.416 0.733 0.005 8.564 7 9192 584.421 1 96.459 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-3 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017151974 Sorbitol (known isomers: 0; isobaric peaks: 2) CCMSLIB00014610922 183.087 0.972 0.000 0.000 8 271 183.087 1 330.960 specs_ms.mgf GNPS-PROPAGATED: SYNTHETIC-FILTERED-LIBRARY """InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4?,5+,6+/m1/s1""" OC([C@H](O)[C@@H](O)[C@H](O)CO)CO M+H 1 LC-ESI Positive Orbitrap Carbohydrates|Fatty acids Fatty acyls|Saccharides Fatty alcohols|Monosaccharides FBPFZTCFMRRESA-NQAPHZHOSA-N mzspec:OMETALIBRARY:CCMSLIB00014610922 octanoic-acid_L-valine (known isomers: 0; isobaric peaks: 1) CCMSLIB00014304241 226.180 0.929 0.000 0.000 9 4976 226.180 1 1114.250 specs_ms.mgf GNPS-PROPAGATED: SYNTHETIC-FILTERED-LIBRARY """InChI=1S/C13H25NO3/c1-4-5-6-7-8-9-11(15)14-12(10(2)3)13(16)17/h10,12H,4-9H2,1-3H3,(H,14,15)(H,16,17)/t12-/m0/s1""" CCCCCCCC(=O)N[C@H](C(=O)O)C(C)C M+H-H2O 1 LC-ESI Positive Orbitrap N/A N/A N/A SZUMGHGZFKDFPU-LBPRGKRZSA-N mzspec:OMETALIBRARY:CCMSLIB00014304241 octanoic-acid_(S)-pyrrolodine-2-ylmethanol (known isomers: 1; isobaric peaks: 0) CCMSLIB00014407441 228.196 0.866 0.000 0.000 8 4984 228.196 1 1168.570 specs_ms.mgf GNPS-PROPAGATED: SYNTHETIC-FILTERED-LIBRARY """InChI=1S/C13H25NO2/c1-2-3-4-5-6-9-13(15)16-11-12-8-7-10-14-12/h12,14H,2-11H2,1H3""" CCCCCCCC(=O)OCC1CCCN1 M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A DYJSCRDJSVFIEU-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00014407441 Sorbitol (known structural isomers: 0; isobaric peaks in run: 2) CCMSLIB00014030768 183.087 0.972 0.000 0.000 8 271 183.087 1 330.960 specs_ms.mgf GNPS-PROPAGATED: SYNTHETIC-COMBINED-LIBRARY InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4?,5+,6+/m1/s1 OC([C@H](O)[C@@H](O)[C@H](O)CO)CO [M+H]+ 1 LC-ESI Positive Orbitrap Carbohydrates|Fatty acids Fatty acyls|Saccharides Fatty alcohols|Monosaccharides FBPFZTCFMRRESA-NQAPHZHOSA-N mzspec:OMETALIBRARY:CCMSLIB00014030768 quinaldic-acid (known structural isomers: 0; isobaric peaks in run: 4) CCMSLIB00014188804 196.037 0.709 0.001 5.137 6 1177 196.036 0 9.679 specs_ms.mgf GNPS-PROPAGATED: SYNTHETIC-COMBINED-LIBRARY InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) OC(=O)c1ccc2ccccc2n1 [M+Na]+ 1 LC-ESI Positive Orbitrap Alkaloids Anthranilic acid alkaloids Quinazoline alkaloids LOAUVZALPPNFOQ-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00014188804 GSS (known structural isomers: 0; isobaric peaks in run: 0) CCMSLIB00014200117 214.083 0.859 0.007 32.715 7 3486 214.090 0 1.462 specs_ms.mgf GNPS-PROPAGATED: SYNTHETIC-COMBINED-LIBRARY InChI=1S/C8H15N3O6/c9-1-6(14)10-4(2-12)7(15)11-5(3-13)8(16)17/h4-5,12-13H,1-3,9H2,(H,10,14)(H,11,15)(H,16,17)/t4-,5-/m0/s1 NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O [M+H-2H2O]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A WCORRBXVISTKQL-WHFBIAKZSA-N mzspec:OMETALIBRARY:CCMSLIB00014200117 undecanoic-acid_glycine (known structural isomers: 0; isobaric peaks in run: 1) CCMSLIB00014141996 226.180 0.929 0.000 0.000 9 4976 226.180 1 1114.250 specs_ms.mgf GNPS-PROPAGATED: SYNTHETIC-COMBINED-LIBRARY InChI=1S/C13H25NO3/c1-2-3-4-5-6-7-8-9-10-12(15)14-11-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17) CCCCCCCCCCC(=O)NCC(=O)O [M+H-H2O]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A HEUQYIQQCNOXOG-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00014141996 hex-5-ynoic-acid_2-amino-3-hydroxypyridine (known structural isomers: 0; isobaric peaks in run: 0) CCMSLIB00014180763 227.079 0.954 0.097 427.165 6 4977 227.176 1 469.804 specs_ms.mgf GNPS-PROPAGATED: SYNTHETIC-COMBINED-LIBRARY InChI=1S/C11H12N2O2/c1-2-3-4-7-10(15)13-11-9(14)6-5-8-12-11/h1,5-6,8,14H,3-4,7H2,(H,12,13,15) C#CCCCC(=O)Nc1ncccc1O [M+Na]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A COSVKNNHWNDNDY-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00014180763 octanoic-acid_(S)-pyrrolodine-2-ylmethanol (known structural isomers: 1; isobaric peaks in run: 0) CCMSLIB00014099362 228.196 0.866 0.000 0.000 8 4984 228.196 1 1168.570 specs_ms.mgf GNPS-PROPAGATED: SYNTHETIC-COMBINED-LIBRARY InChI=1S/C13H25NO2/c1-2-3-4-5-6-9-13(15)16-11-12-8-7-10-14-12/h12,14H,2-11H2,1H3 CCCCCCCC(=O)OCC1CCCN1 [M+H]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A DYJSCRDJSVFIEU-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00014099362 (Z)-14-(3-ethyloxiran-2-yl)-9,10-dihydroxytetradec-12-enoic acid (known structural isomers: 2; isobaric peaks in run: 4) CCMSLIB00014203976 275.200 0.813 0.001 3.549 8 5754 275.201 1 1193.680 specs_ms.mgf GNPS-PROPAGATED: SYNTHETIC-COMBINED-LIBRARY InChI=1S/C18H32O5/c1-2-16-17(23-16)12-9-8-11-15(20)14(19)10-6-4-3-5-7-13-18(21)22/h8-9,14-17,19-20H,2-7,10-13H2,1H3,(H,21,22)/b9-8- CCC(O1)C1C/C=C\CC(C(O)CCCCCCCC(O)=O)O [M+H-3H2O]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A KWASTPMICSHVIF-HJWRWDBZSA-N mzspec:OMETALIBRARY:CCMSLIB00014203976 6-heptynoic-acid_formic-acid_dopamine (known structural isomers: 1; isobaric peaks in run: 1) CCMSLIB00014142372 307.165 0.737 0.026 84.648 6 6095 307.191 1 1120.870 specs_ms.mgf GNPS-PROPAGATED: SYNTHETIC-COMBINED-LIBRARY InChI=1S/C16H19NO4/c1-2-3-4-5-6-16(21)17(12-18)10-9-13-7-8-14(19)15(20)11-13/h1,7-8,11-12,19-20H,3-6,9-10H2 C#CCCCCC(=O)N(C=O)CCc1ccc(O)c(O)c1 [M+NH4]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A QUJCZNDWLGHNTE-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00014142372 10-undecenoic-acid_undecanoic-acid_D-ribose (known structural isomers: 11; isobaric peaks in run: 1) CCMSLIB00014145403 502.375 0.868 0.001 2.005 12 9096 502.374 1 104.778 specs_ms.mgf GNPS-PROPAGATED: SYNTHETIC-COMBINED-LIBRARY InChI=1S/C27H48O7/c1-3-5-7-9-11-13-15-17-19-25(31)33-24(22-29)27(23(30)21-28)34-26(32)20-18-16-14-12-10-8-6-4-2/h3,22-24,27-28,30H,1,4-21H2,2H3/t23-,24+,27-/m1/s1 C=CCCCCCCCCC(=O)O[C@@H](C=O)[C@H](OC(=O)CCCCCCCCCC)[C@H](O)CO [M+NH4]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A PTOIPHOJLKUJEM-ONBPZOJHSA-N mzspec:OMETALIBRARY:CCMSLIB00014145403 7a, 12a_3,5-dihydroxybenzoic-acid (known structural isomers: 1; isobaric peaks in run: 0) CCMSLIB00014151500 546.340 0.848 0.060 109.817 11 9163 546.400 1 93.997 specs_ms.mgf GNPS-PROPAGATED: SYNTHETIC-COMBINED-LIBRARY InChI=1S/C31H44O7/c1-17(4-9-28(35)36)24-7-8-25-23-6-5-19-14-22(38-29(37)18-12-20(32)15-21(33)13-18)10-11-30(19,2)26(23)16-27(34)31(24,25)3/h12-13,15,17,19,22-27,32-34H,4-11,14,16H2,1-3H3,(H,35,36)/t17-,19-,22-,23+,24-,25+,26+,27+,30+,31-/m1/s1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)c5cc(O)cc(O)c5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C [M+NH4]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A XXXPDGXQEVTJEJ-DHSGSEGXSA-N mzspec:OMETALIBRARY:CCMSLIB00014151500 nor-lithocholic acid: nor-3a_bisphenol A (known structural isomers: 0; isobaric peaks in run: 1) CCMSLIB00014166440 590.426 0.928 0.001 1.654 14 9198 590.427 1 76.500 specs_ms.mgf GNPS-PROPAGATED: SYNTHETIC-COMBINED-LIBRARY InChI=1S/C38H52O4/c1-24(22-35(41)42-30-13-8-26(9-14-30)36(2,3)25-6-11-28(39)12-7-25)32-16-17-33-31-15-10-27-23-29(40)18-20-37(27,4)34(31)19-21-38(32,33)5/h6-9,11-14,24,27,29,31-34,39-40H,10,15-23H2,1-5H3/t24-,27?,29-,31+,32-,33+,34+,37+,38-/m1/s1 C[C@H](CC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C [M+NH4]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A OEBNOHQAJVMBOV-GQHXHLPKSA-N mzspec:OMETALIBRARY:CCMSLIB00014166440 Bis-nor-chenodeoxycholic-acid_estrone (known structural isomers: 0; isobaric peaks in run: 0) CCMSLIB00014165106 634.452 0.920 0.001 1.539 15 9236 634.453 1 63.873 specs_ms.mgf GNPS-PROPAGATED: SYNTHETIC-COMBINED-LIBRARY InChI=1S/C40H56O5/c1-22(30-9-10-32-36-33(15-18-39(30,32)3)38(2)16-13-25(41)20-24(38)21-34(36)42)37(44)45-26-6-8-27-23(19-26)5-7-29-28(27)14-17-40(4)31(29)11-12-35(40)43/h6,8,19,22,24-25,28-34,36,41-42H,5,7,9-18,20-21H2,1-4H3/t22-,24-,25+,28+,29+,30+,31-,32-,33-,34+,36-,38-,39+,40-/m0/s1 C[C@H](C(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C [M+NH4]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A GPTJROWNLZXBFU-RWDGIVAJSA-N mzspec:OMETALIBRARY:CCMSLIB00014165106 3a, 6a, 7a_estrone (known structural isomers: 0; isobaric peaks in run: 0) CCMSLIB00014174049 678.479 0.949 0.001 1.439 16 9278 678.478 1 54.783 specs_ms.mgf GNPS-PROPAGATED: SYNTHETIC-COMBINED-LIBRARY InChI=1S/C42H60O6/c1-23(30-10-11-32-37-33(17-20-40(30,32)2)41(3)18-15-25(43)22-34(41)38(46)39(37)47)5-14-36(45)48-26-7-9-27-24(21-26)6-8-29-28(27)16-19-42(4)31(29)12-13-35(42)44/h7,9,21,23,25,28-34,37-39,43,46-47H,5-6,8,10-20,22H2,1-4H3/t23-,25-,28-,29-,30-,31+,32+,33+,34+,37+,38-,39+,40-,41-,42+/m1/s1 C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C [M+NH4]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A CUINCECCMFLDSP-GMGSRBBASA-N mzspec:OMETALIBRARY:CCMSLIB00014174049 C23-3a,7a-2-hydroxytetradecanoic-acid_5-amino-2-hydroxybenzoic-acid (known structural isomers: 1; isobaric peaks in run: 1) CCMSLIB00014135333 722.504 0.781 0.001 1.352 8 9309 722.505 0 45.823 specs_ms.mgf GNPS-PROPAGATED: SYNTHETIC-COMBINED-LIBRARY InChI=1S/C44H69NO8/c1-5-6-7-8-9-10-11-12-13-14-15-37(47)42(51)53-38-26-29-25-31(52-41(50)32-27-30(45)16-19-36(32)46)20-22-43(29,3)35-21-23-44(4)33(28(2)24-39(48)49)17-18-34(44)40(35)38/h16,19,27-29,31,33-35,37-38,40,46-47H,5-15,17-18,20-26,45H2,1-4H3,(H,48,49)/t28-,29?,31-,33-,34+,35+,37?,38-,40+,43+,44-/m1/s1 CCCCCCCCCCCCC(O)C(=O)O[C@@H]1CC2C[C@H](OC(=O)c3cc(N)ccc3O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CC(=O)O)CC[C@H]3[C@H]12 [M+H-H2O]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A CNIQHDSCSZTNQZ-HWVJJDQHSA-N mzspec:OMETALIBRARY:CCMSLIB00014135333 Z509568846 CCMSLIB00012769292 217.108 0.732 0.092 423.730 6 3694 217.016 0 368.125 specs_ms.mgf MSNLIB-POSITIVE InChI=1S/C11H16N4O3/c1-18-8-10(16)14-4-6-15(7-5-14)11(17)9-2-3-12-13-9/h2-3H,4-8H2,1H3,(H,12,13) COCC(=O)N1CCN(C(=O)c2ccn[nH]2)CC1 [M+H-2H2O]+ 1 ESI Positive Orbitrap N/A N/A N/A LALZRMZWEZSURO-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00012769292 D-Sorbitol (known structural isomers: 0; isobaric peaks in run: 0) CCMSLIB00013569888 183.086 0.841 0.001 5.501 7 271 183.087 1 330.960 specs_ms.mgf GNPS-PROPAGATED: REFRAME-POSITIVE-LIBRARY """InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2""" OCC(O)C(O)C(O)C(O)CO [M+H]+ 1 LC-ESI Positive Orbitrap Carbohydrates|Fatty acids Fatty acyls|Saccharides Fatty alcohols|Monosaccharides FBPFZTCFMRRESA-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00013569888 Nonoxynol-9 (known structural isomers: 0; isobaric peaks in run: 0) CCMSLIB00013565509 634.453 0.919 0.000 0.000 13 9236 634.453 1 63.873 specs_ms.mgf GNPS-PROPAGATED: REFRAME-POSITIVE-LIBRARY """InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3""" CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1 [M+NH4]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A FBWNMEQMRUMQSO-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00013565509 Conjugate of 1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol (delta mass: 41.0267 Da; putative annotation: N/A; putative formula: C2H3N) CCMSLIB00017218520 262.217 0.751 0.036 137.215 9 5260 262.253 1 878.786 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-1 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017218520 Conjugate of (7.beta.,9.alpha.)-Cedr-8(15)-en-9-ol (delta mass: 43.0421 Da; putative annotation: N/A; putative formula: C2H5N) CCMSLIB00017280026 264.232 0.711 0.000 0.000 6 5263 264.232 1 901.755 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-1 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017280026 Conjugate of 2-Deoxy-D-ribose (delta mass: 143.955 Da; putative annotation: N/A; putative formula: C3HN2OPS) CCMSLIB00017299438 279.020 0.933 0.000 0.000 9 5780 279.020 1 447.180 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-1 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017299438 Conjugate of (7.beta.,9.alpha.)-Cedr-8(15)-en-9-ol (delta mass: 59.0369 Da; putative annotation: N/A; putative formula: C2H5NO) CCMSLIB00017208536 280.227 0.822 0.013 46.393 7 5784 280.240 0 472.135 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-1 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017208536 Conjugate of Monolaurin (delta mass: 38.0483 Da; putative annotation: N/A; putative formula: C4H6O-1) CCMSLIB00017209022 313.270 0.882 0.004 12.761 6 6146 313.274 1 3.793 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-1 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017209022 Conjugate of Oleic acid (delta mass: 55.0424 Da; putative annotation: N/A; putative formula: C3H5N) CCMSLIB00017238461 338.306 0.716 0.036 106.444 9 7033 338.342 1 127.403 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-1 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017238461 Conjugate of D-erythro-Sphinganine (delta mass: 42.0103 Da; putative annotation: N/A; putative formula: C2H2O) CCMSLIB00017169689 344.316 0.845 0.000 0.000 8 7060 344.316 1 1188.160 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-1 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017169689 Conjugate of 9-cis-Retinol (delta mass: 59.0368 Da; putative annotation: N/A; putative formula: C2H5NO) CCMSLIB00017305692 346.274 0.899 0.003 8.637 11 7076 346.271 1 1101.410 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-1 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017305692 Conjugate of Citrulline; AIF; CE0; MS2Dec (delta mass: 175.0957 Da; putative annotation: N/A; putative formula: C6H13N3O3) CCMSLIB00017148540 351.199 0.895 0.000 0.000 6 7115 351.199 1 317.629 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-1 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017148540 Conjugate of Stearidonic acid (delta mass: 74.0364 Da; putative annotation: N/A; putative formula: C3H6O2) CCMSLIB00017259262 351.253 0.810 0.001 2.780 12 7117 351.252 1 10.501 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-1 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017259262 Conjugate of Monoelaidin (delta mass: 88.0691 Da; putative annotation: N/A; putative formula: C8H8O-1) CCMSLIB00017186380 445.369 0.717 0.001 2.193 6 8896 445.368 1 178.287 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-1 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017186380 Conjugate of .alpha.-D-(+)-Talose (delta mass: 328.1375 Da; putative annotation: N/A; putative formula: C19H20O5) CCMSLIB00017300754 509.208 0.896 0.000 0.000 8 9107 509.208 1 327.869 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-1 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017300754 Conjugate of (24E)-3-Oxodammara-1,12,24-trien-26-oic acid (delta mass: 130.0786 Da; putative annotation: N/A; putative formula: C10H10) CCMSLIB00017284697 583.415 0.754 0.003 5.231 8 9191 583.418 1 4.195 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-1 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017284697 Conjugate of Dereplicator+ Identification - Nonoxynol-9 (delta mass: 17.0261 Da; putative annotation: N/A; putative formula: N/A) CCMSLIB00017220940 634.452 0.847 0.001 1.539 14 9236 634.453 1 63.873 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-1 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017220940 Conjugate of Spectral Match to N-Lauroyl-D-erythro-sphingosylphosphorylcholine from NIST14 (delta mass: 183.0568 Da; putative annotation: N/A; putative formula: C7H10N3OP) CCMSLIB00017120046 830.569 0.986 0.000 0.000 6 9370 830.569 1 5.345 specs_ms.mgf GNPS-PROPAGATED: GNPS-CONJUGATED-METABOLOME-POSITIVE-PARTITION-1 N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017120046 D-Mannitol CCMSLIB00005719965 183.087 0.961 0.000 0.000 8 271 183.087 1 330.960 specs_ms.mgf LDB_POSITIVE """InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1""" OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO [M+H] 1 LC-ESI Positive Orbitrap Carbohydrates|Fatty acids Fatty acyls|Saccharides Fatty alcohols|Monosaccharides FBPFZTCFMRRESA-KVTDHHQDSA-N mzspec:OMETALIBRARY:CCMSLIB00005719965 """Candidate Carnitine (delta mass 42.0099; sirius atomic difference: 2C, 2H, 1O; buddy atomic difference: 2C, 2H, 1O; literature atomic difference: 2C, 2H, 1O; putative explanation: CAR C2:0)""" CCMSLIB00017392456 204.122 0.957 0.001 4.934 6 3452 204.123 0 291.500 specs_ms.mgf GNPS-PROPAGATED: GNPS-CANDIDATE-CARNITINES-MASSQL N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017392456 Candidate Carnitine (delta mass 42.9549) CCMSLIB00017393173 205.067 0.930 0.060 292.575 6 3464 205.127 0 297.389 specs_ms.mgf GNPS-PROPAGATED: GNPS-CANDIDATE-CARNITINES-MASSQL N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017393173 """Candidate Carnitine (delta mass 56.0261; sirius atomic difference: 3C, 4H, 1O; buddy atomic difference: 3C, 4H, 1O; literature atomic difference: 3C, 4H, 1O; putative explanation: CAR C3:0)""" CCMSLIB00017393846 218.139 0.797 0.013 59.527 6 4047 218.152 0 309.906 specs_ms.mgf GNPS-PROPAGATED: GNPS-CANDIDATE-CARNITINES-MASSQL N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00017393846 sorbitol (known structural isomers: 0; isobaric peaks in run: 1) CCMSLIB00013576374 183.086 0.908 0.001 5.501 7 271 183.087 1 330.960 specs_ms.mgf CMMC-FOOD-BIOMARKERS InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O [M+H]+ 1 LC-ESI Positive Orbitrap Carbohydrates|Fatty acids Fatty acyls|Saccharides Fatty alcohols|Monosaccharides FBPFZTCFMRRESA-JGWLITMVSA-N mzspec:OMETALIBRARY:CCMSLIB00013576374