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
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]+	1.000	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]+	1.000	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]+	1.000	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]+	1.000	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]+	1.000	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]+	1.000	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]+	1.000	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]+	1.000	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]+	1.000	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]+	1.000	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]+	1.000	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]+	1.000	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]+	1.000	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]+	1.000	LC-ESI	Positive	Orbitrap	N/A	N/A	N/A	CNIQHDSCSZTNQZ-HWVJJDQHSA-N	mzspec:OMETALIBRARY:CCMSLIB00014135333
Dulcitol	NIST1030287	183.086	0.761	0.001	3.834	6	271	183.087	1	330.960	specs_ms.mgf													mzspec:OMETALIBRARY:NIST1030287
Farnesal	NIST1544708	203.179	0.909	0.001	2.929	6	3449	203.180	0	918.469	specs_ms.mgf													mzspec:OMETALIBRARY:NIST1544708
N-(tert-Butyl)benzenesulfonamide	NIST1099145	214.090	0.898	0.000	1.853	6	3486	214.090	0	1.462	specs_ms.mgf													mzspec:OMETALIBRARY:NIST1099145
14,15-Epoxy-5Z,8Z,11Z-eicosatrienoic acid	NIST1480686	267.200	0.738	0.011	41.117	6	5277	267.211	1	70.196	specs_ms.mgf													mzspec:OMETALIBRARY:NIST1480686
Cyclooctatin	NIST1946574	269.200	0.847	0.027	100.214	7	5320	269.227	1	1160.540	specs_ms.mgf													mzspec:OMETALIBRARY:NIST1946574
2-Butene-1,4-diol, 2-[2-[(1R,2R,8aR)-decahydro-1-hydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl]ethyl]-	NIST3110641	271.242	0.802	0.000	0.000	8	5737	271.242	1	89.025	specs_ms.mgf													mzspec:OMETALIBRARY:NIST3110641
Erucamide	NIST1099385	338.342	0.810	0.000	0.902	6	7033	338.342	1	127.403	specs_ms.mgf													mzspec:OMETALIBRARY:NIST1099385
Methanone, (4-methyl-1-naphthalenyl)[1-(4-penten-1-yl)-1H-indol-3-yl]-	NIST1309444	376.167	0.848	0.092	244.032	6	7244	376.259	1	1.100	specs_ms.mgf													mzspec:OMETALIBRARY:NIST1309444
HMDB:HMDB00765-1101 Mannitol	CCMSLIB00000425665	183.087	0.825	0.000	0.000	6	271	183.087	1	330.960	specs_ms.mgf													mzspec:OMETALIBRARY:CCMSLIB00000425665
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	1.000	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	1.000	ESI	Positive	LC-ESI-QFT	Terpenoids	Carotenoids (C40)	Carotenoids (C40, β-β)	SJWWTRQNNRNTPU-ABBNZJFMSA-N	mzspec:OMETALIBRARY:FiehnHILIC000369
MassbankEU:SM823401 N-Butylbenzenesulfonamide	CCMSLIB00000841624	214.090	0.919	0.000	0.000	6	3486	214.090	0	1.462	specs_ms.mgf													mzspec:OMETALIBRARY:CCMSLIB00000841624
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	1.000	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: 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	1.000	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	1.000	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	1.000	LC-ESI	Positive	Orbitrap	N/A	N/A	N/A	DYJSCRDJSVFIEU-UHFFFAOYSA-N	mzspec:OMETALIBRARY:CCMSLIB00014407441
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]+	1.000	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]+	1.000	LC-ESI	Positive	Orbitrap	N/A	N/A	N/A	QHSBSOPZFWMHEX-WMCAAGNKSA-N	mzspec:OMETALIBRARY:CCMSLIB00013641540
Suspect related to 8Z,14Z-Eicosadienoic acid (predicted molecular formula SIRIUS: C15H26O2 / BUDDY: C15H26O2) with delta m/z -70.078 (putative explanation: Labeling transglutaminase substrate on glutamine side chain (reverse)|nan (reverse); atomic difference: -5C,-10H|-5C,-10H) [M-2H2O+H]+	CCMSLIB00012100348	203.179	0.932	0.001	4.882	6	3449	203.180	0	918.469	specs_ms.mgf	GNPS-PROPAGATED: GNPS-SUSPECTLIST	InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,12-13H,2-5,8-11,14-19H2,1H3,(H,21,22)/b7-6-,13-12- - 70.078 Da	N/A	[M-2H2O+H]+	1.000	ESI	Positive	Orbitrap	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00012100348
Suspect related to .alpha.-Bisabolol (predicted molecular formula SIRIUS: C14H24O2 / BUDDY: C14H24O2) with delta m/z 1.979 (putative explanation: Val->Thr substitution|Demethylation+hydroxylation (on same or differing sites); atomic difference: -1C,-2H,1O|1O,-1C,-2H) [M-H2O+H]+	CCMSLIB00012086088	207.171	0.910	0.004	19.297	8	3474	207.175	1	1140.500	specs_ms.mgf	GNPS-PROPAGATED: GNPS-SUSPECTLIST	InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3 + 1.979 Da	N/A	[M-H2O+H]+	1.000	ESI	Positive	qTof	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00012086088
Suspect related to Palmitelaidic acid (predicted molecular formula SIRIUS: C13H23NO2 / BUDDY: C13H23NO2) with delta m/z -29.056 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+	CCMSLIB00012138729	226.180	0.929	0.000	0.000	9	4976	226.180	1	1114.250	specs_ms.mgf	GNPS-PROPAGATED: GNPS-SUSPECTLIST	InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+ - 29.056 Da	N/A	[M+H]+	1.000	ESI	Positive	Orbitrap	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00012138729
Suspect related to 2,4,7,9-Tetramethyl-5-decyne-4,7-diol (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z -16.031 (putative explanation: Leu/Ile->Pro substitution; atomic difference: -1C,-4H) [M+NH4]+	CCMSLIB00012093325	228.196	0.898	0.000	0.000	8	4984	228.196	1	1168.570	specs_ms.mgf	GNPS-PROPAGATED: GNPS-SUSPECTLIST	InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3 - 16.031 Da	N/A	[M+NH4]+	1.000	ESI	Positive	QQQ	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00012093325
Suspect related to 4-Androstene-11.beta.,17.beta.-diol-3-one (predicted molecular formula SIRIUS: C22H34O2 / BUDDY: C20H32O3) with delta m/z 16.031 (putative explanation: Pro->Leu/Ile substitution|unspecified; atomic difference: 1C,4H|1C,4H) [M-3H2O+H]+	CCMSLIB00012097703	267.210	0.754	0.001	3.769	8	5277	267.211	1	70.196	specs_ms.mgf	GNPS-PROPAGATED: GNPS-SUSPECTLIST	InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15-,16-,17+,18-,19-/m0/s1 + 16.031 Da	N/A	[M-3H2O+H]+	1.000	ESI	Positive	Orbitrap	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00012097703
Suspect related to Linoelaidic acid (predicted molecular formula SIRIUS: C20H32O2 / BUDDY: C20H32O2) with delta m/z 24.0 (putative explanation: unspecified; atomic difference: 2C) [M-2H2O+H]+	CCMSLIB00012111165	269.226	0.867	0.001	3.627	10	5320	269.227	1	1160.540	specs_ms.mgf	GNPS-PROPAGATED: GNPS-SUSPECTLIST	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9+ + 24.000 Da	N/A	[M-2H2O+H]+	1.000	ESI	Positive	Orbitrap	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00012111165
Suspect related to Uvaol (predicted molecular formula SIRIUS: C20H34O2 / BUDDY: C20H34O2) with delta m/z -136.125 (putative explanation: unspecified; atomic difference: unspecified) [M-2H2O+H]+	CCMSLIB00012163265	271.242	0.916	0.000	0.000	9	5737	271.242	1	89.025	specs_ms.mgf	GNPS-PROPAGATED: GNPS-SUSPECTLIST	InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1 - 136.125 Da	N/A	[M-2H2O+H]+	1.000	ESI	Positive	Orbitrap	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00012163265
Suspect related to .alpha.-Ionone (predicted molecular formula SIRIUS: C18H28O3 / BUDDY: C18H28O3) with delta m/z 100.052 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+	CCMSLIB00012086356	275.200	0.859	0.001	3.549	9	5754	275.201	1	1193.680	specs_ms.mgf	GNPS-PROPAGATED: GNPS-SUSPECTLIST	InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+ + 100.052 Da	N/A	[M-H2O+H]+	1.000	ESI	Positive	Orbitrap	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00012086356
Suspect related to 5-Heptenoic acid, 7-[(1R,4S,5S,6R)-6-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2-oxabicyclo[2.2.1]hept-5-yl]-, (5Z)- (predicted molecular formula SIRIUS: C20H32O4 / BUDDY: C20H32O4) with delta m/z -14.016 (putative explanation: Ala->Gly substitution|Gln->Asn substitution|Glu->Asp substitution|Leu/Ile->Val substitution|Thr->Ser substitution; atomic difference: -1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H) [M-2H2O+H]+	CCMSLIB00012098293	301.216	0.811	0.000	0.000	12	5971	301.216	1	1106.450	specs_ms.mgf	GNPS-PROPAGATED: GNPS-SUSPECTLIST	InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17+,18+,19-,20-/m1/s1 - 14.016 Da	N/A	[M-2H2O+H]+	1.000	ESI	Positive	Orbitrap	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00012098293
Suspect related to D-erythro-Sphinganine (predicted molecular formula SIRIUS: unknown / BUDDY: C14H37N7O) with delta m/z 18.01 (putative explanation: Proline oxidation to 5-hydroxy-2-aminovaleric acid|water; atomic difference: 2H,1O|2H,1O) [M-H2O+H]+	CCMSLIB00012105681	302.305	0.777	0.000	0.000	8	5978	302.305	1	1051.010	specs_ms.mgf	GNPS-PROPAGATED: GNPS-SUSPECTLIST	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 + 18.010 Da	N/A	[M-H2O+H]+	1.000	ESI	Positive	Orbitrap	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00012105681
Suspect related to 1,2-Dimyristin (predicted molecular formula SIRIUS: C19H38O4 / BUDDY: C19H38O4) with delta m/z -182.168 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+	CCMSLIB00012087451	313.274	0.949	0.000	0.000	9	6146	313.274	1	3.793	specs_ms.mgf	GNPS-PROPAGATED: GNPS-SUSPECTLIST	InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3 - 182.168 Da	N/A	[M-H2O+H]+	1.000	ESI	Positive	Orbitrap	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00012087451
Suspect related to N-Palmitoyl-D-sphingosine (predicted molecular formula SIRIUS: unknown / BUDDY: C38H75NO3) with delta m/z 56.062 (putative explanation: Diethylation, analogous to Dimethylation|Gly->Leu/Ile substitution; atomic difference: 4C,8H|4C,8H) [M-C16H32O2+H]+	CCMSLIB00012126884	338.342	0.843	0.000	0.000	8	7033	338.342	1	127.403	specs_ms.mgf	GNPS-PROPAGATED: GNPS-SUSPECTLIST	InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 + 56.062 Da	N/A	[M-C16H32O2+H]+	1.000	ESI	Positive	Orbitrap	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00012126884
Suspect related to N-Acetyldihydrosphingosine (predicted molecular formula SIRIUS: C18H41N4O3 / BUDDY: C20H43NO4) with delta m/z 18.01 (putative explanation: Proline oxidation to 5-hydroxy-2-aminovaleric acid|water; atomic difference: 2H,1O|2H,1O) [M-H2O+H]+	CCMSLIB00012126497	344.316	0.739	0.000	0.000	7	7060	344.316	1	1188.160	specs_ms.mgf	GNPS-PROPAGATED: GNPS-SUSPECTLIST	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 + 18.010 Da	N/A	[M-H2O+H]+	1.000	ESI	Positive	Orbitrap	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00012126497
Suspect related to 2-(14,15-Epoxyeicosatrienoyl)glycerol (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z -28.031 (putative explanation: Desethylation, didemethylation, dealkylation|Met->Cys substitution|Val->Ala substitution; atomic difference: -2C,-4H|-2C,-4H|-2C,-4H) [M-H2O+H]+	CCMSLIB00012094502	349.237	0.840	0.000	0.000	11	7087	349.237	1	1152.020	specs_ms.mgf	GNPS-PROPAGATED: GNPS-SUSPECTLIST	InChI=1S/C23H38O5/c1-2-3-12-15-21-22(28-21)16-13-10-8-6-4-5-7-9-11-14-17-23(26)27-20(18-24)19-25/h4,6-7,9-10,13,20-22,24-25H,2-3,5,8,11-12,14-19H2,1H3/b6-4-,9-7-,13-10- - 28.031 Da	N/A	[M-H2O+H]+	1.000	ESI	Positive	Ion Trap	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00012094502
Suspect related to 8,9-Dihydroxy-5Z,11Z,14Z-eicosatrienoic acid (predicted molecular formula SIRIUS: C19H30N2O5 / BUDDY: C19H30N2O5) with delta m/z 27.978 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+	CCMSLIB00012100156	349.212	0.754	0.062	177.489	6	7088	349.274	1	24.024	specs_ms.mgf	GNPS-PROPAGATED: GNPS-SUSPECTLIST	InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,12-9-,13-10- + 27.978 Da	N/A	[M-H2O+H]+	1.000	ESI	Positive	Orbitrap	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00012100156
Suspect related to 2-(14,15-Epoxyeicosatrienoyl)glycerol (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z -26.015 (putative explanation: Alkyl loss (typically partial loss from ring)|Pro->Ala substitution; atomic difference: -2C,-2H|-2C,-2H) [M-H2O+H]+	CCMSLIB00012094503	351.252	0.862	0.000	0.000	11	7117	351.252	1	10.501	specs_ms.mgf	GNPS-PROPAGATED: GNPS-SUSPECTLIST	InChI=1S/C23H38O5/c1-2-3-12-15-21-22(28-21)16-13-10-8-6-4-5-7-9-11-14-17-23(26)27-20(18-24)19-25/h4,6-7,9-10,13,20-22,24-25H,2-3,5,8,11-12,14-19H2,1H3/b6-4-,9-7-,13-10- - 26.015 Da	N/A	[M-H2O+H]+	1.000	ESI	Positive	Ion Trap	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00012094503
Suspect related to D-erythro-Sphinganine (predicted molecular formula SIRIUS: C22H47NO2 / BUDDY: C22H47NO2) with delta m/z 56.062 (putative explanation: Diethylation, analogous to Dimethylation|Gly->Leu/Ile substitution; atomic difference: 4C,8H|4C,8H) [M+H]+	CCMSLIB00012105664	358.368	0.761	0.000	0.000	9	7122	358.368	1	1128.260	specs_ms.mgf	GNPS-PROPAGATED: GNPS-SUSPECTLIST	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 + 56.062 Da	N/A	[M+H]+	1.000	ESI	Positive	Orbitrap	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00012105664
Suspect related to Spectral Match to Arachidonoylglycine from NIST14 (predicted molecular formula SIRIUS: C18H40N3O5 / BUDDY: C27H38O) with delta m/z 17.027 (putative explanation: replacement of proton with ammonium ion; atomic difference: 3H,1N) [M+H]+	CCMSLIB00012150727	379.302	0.727	0.018	47.470	10	7262	379.284	1	1074.380	specs_ms.mgf	GNPS-PROPAGATED: GNPS-SUSPECTLIST	InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-,13-12-,16-15- + 17.027 Da	N/A	[M+H]+	1.000	ESI	Positive	qTof	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00012150727
Suspect related to 11-Ketofusidic acid (predicted molecular formula SIRIUS: unknown / BUDDY: C31H46O7) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O) [M-C2H8O4+H]+	CCMSLIB00012091418	435.290	0.830	0.001	2.314	7	8856	435.289	1	153.438	specs_ms.mgf	GNPS-PROPAGATED: GNPS-SUSPECTLIST	InChI=1S/C31H46O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-23,25,27,33H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,25-,27-,29-,30-,31-/m0/s1 + 15.995 Da	N/A	[M-C2H8O4+H]+	1.000	ESI	Positive	Orbitrap	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00012091418
Suspect related to Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 (predicted molecular formula SIRIUS: C28H43N3O6 / BUDDY: C28H43N3O6) with delta m/z -242.263 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+	CCMSLIB00012144935	518.324	0.949	0.000	0.000	6	9128	518.324	1	19.095	specs_ms.mgf	GNPS-PROPAGATED: GNPS-SUSPECTLIST	N/A	N/A	[M+H]+	1.000	ESI	Positive	Orbitrap	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00012144935
Suspect related to Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14 (predicted molecular formula SIRIUS: C28H50NO7P / BUDDY: C30H45N3O6) with delta m/z 19.969 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+	CCMSLIB00012147652	544.339	0.854	0.003	5.494	8	9160	544.342	1	1110.350	specs_ms.mgf	GNPS-PROPAGATED: GNPS-SUSPECTLIST	N/A	N/A	[M+H]+	1.000	ESI	Positive	Orbitrap	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00012147652
Suspect related to Massbank:MSJ00147 Fucoxanthin (predicted molecular formula SIRIUS: C42H56O6 / BUDDY: C35H60O11) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M+H]+	CCMSLIB00012119907	657.415	0.830	0.000	0.000	10	9266	657.415	0	123.005	specs_ms.mgf	GNPS-PROPAGATED: GNPS-SUSPECTLIST	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 - 2.016 Da	N/A	[M+H]+	1.000	ESI	Positive	qTof	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00012119907
Suspect related to Massbank:MSJ00147 Fucoxanthin (predicted molecular formula SIRIUS: C42H58O7 / BUDDY: C35H62O12) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O) [M+H]+	CCMSLIB00012119909	675.425	0.845	0.000	0.000	6	9276	675.425	1	119.153	specs_ms.mgf	GNPS-PROPAGATED: GNPS-SUSPECTLIST	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 + 15.995 Da	N/A	[M+H]+	1.000	ESI	Positive	qTof	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00012119909
Suspect related to Spectral Match to 1,2-Diarachidonoyl-sn-glycero-3-phosphocholine from NIST14 (predicted molecular formula SIRIUS: C38H78N5O12P / BUDDY: C44H78NO11P) with delta m/z -2.032 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+	CCMSLIB00012143159	828.538	0.977	0.015	18.048	6	9369	828.553	1	4.571	specs_ms.mgf	GNPS-PROPAGATED: GNPS-SUSPECTLIST	N/A	N/A	[M+H]+	1.000	ESI	Positive	Orbitrap	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00012143159
Suspect related to Spectral Match to Docosahexaenoyl PAF C-16 from NIST14 (predicted molecular formula SIRIUS: C41H84NO13P / BUDDY: C48H80NO8P) with delta m/z 38.015 (putative explanation: Acrolein addition +38|unspecified; atomic difference: 3C,2H|3C,2H) [M+H]+	CCMSLIB00012153146	830.568	0.993	0.001	1.176	7	9370	830.569	1	5.345	specs_ms.mgf	GNPS-PROPAGATED: GNPS-SUSPECTLIST	N/A	N/A	[M+H]+	1.000	ESI	Positive	Orbitrap	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00012153146
"""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	0.763	0.000	0.000	9	7033	338.342	1	127.403	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
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]+	1.000	ESI	Positive	Orbitrap	N/A	N/A	N/A	LALZRMZWEZSURO-UHFFFAOYSA-N	mzspec:OMETALIBRARY:CCMSLIB00012769292
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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	ESI	Positive	LC-ESI-QTOF	Fatty acids	Spingolipids	Sphingoid bases	OTKJDMGTUTTYMP-UHFFFAOYSA-N	mzspec:OMETALIBRARY:MoNA032539
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	1.000	ESI	Positive	Orbitrap	N/A	N/A	N/A	NUXKOQCVGSQCKY-UHFFFAOYSA-N	mzspec:OMETALIBRARY:CCMSLIB00011435552
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	1.000	ESI	Positive	Orbitrap				IPRJXAGUEGOFGG-UHFFFAOYSA-N	mzspec:OMETALIBRARY:CCMSLIB00013940419
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	1.000	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	1.000	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	1.000	LC-ESI	Positive	HCD; Velos	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00010095701
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]	1.000	LC-ESI	Positive	Orbitrap	Carbohydrates|Fatty acids	Fatty acyls|Saccharides	Fatty alcohols|Monosaccharides	FBPFZTCFMRRESA-KVTDHHQDSA-N	mzspec:OMETALIBRARY:CCMSLIB00005719965
N-Butylbenzenesulfonamide	CCMSLIB00000579679	214.090	0.919	0.000	0.000	6	3486	214.090	0	1.462	specs_ms.mgf													mzspec:OMETALIBRARY:CCMSLIB00000579679
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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	LC-ESI	Positive	Orbitrap	N/A	N/A	N/A	TXOKSKCKTYISQV-FHCXDJKBSA-N	mzspec:OMETALIBRARY:CCMSLIB00010128701
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	0.000	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	0.000	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	1.000	DI-ESI	Positive	Orbitrap	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00000479616
GSS (known structural isomers: 0; isobaric peaks in run: 0)	CCMSLIB00013308878	214.083	0.859	0.007	32.715	7	3486	214.090	0	1.462	specs_ms.mgf	CMMC-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]+	1.000	LC-ESI	Positive	Orbitrap	N/A	N/A	N/A	WCORRBXVISTKQL-WHFBIAKZSA-N	mzspec:OMETALIBRARY:CCMSLIB00013308878
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]+	1.000	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]+	1.000	LC-ESI	Positive	Orbitrap	N/A	N/A	N/A	FBWNMEQMRUMQSO-UHFFFAOYSA-N	mzspec:OMETALIBRARY:CCMSLIB00013565509
"""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	0.000	LC-ESI	Positive	Orbitrap	N/A	N/A	N/A		mzspec:OMETALIBRARY:CCMSLIB00010255075
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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	ESI	Positive	HCD	Terpenoids	Carotenoids (C40)	Carotenoids (C40, β-β)	SJWWTRQNNRNTPU-UHFFFAOYSA-N	mzspec:OMETALIBRARY:CCMSLIB00003711463
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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	ESI	Positive	ESI-QFT	Terpenoids	Carotenoids (C40)	Carotenoids (C40, β-β)	SJWWTRQNNRNTPU-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF000010
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	1.000		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	1.000		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	1.000		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	1.000		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	1.000		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	1.000		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	1.000		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	1.000		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	1.000		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	1.000		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	1.000		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	1.000		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	1.000		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	1.000		positive	N/A	N/A	N/A	N/A		mzspec:OMETALIBRARY:MoNA_spec36485
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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	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	1.000	ESI	Positive	qTof	N/A	N/A	N/A	LZLVZIFMYXDKCN-QJWFYWCHSA-N	mzspec:OMETALIBRARY:CCMSLIB00003139657
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	1.000	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	1.000	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	1.000	ESI	Positive	LC-ESI-QFT	N/A	N/A	N/A	FFKZOUIEAHOBHW-UHFFFAOYSA-N	mzspec:OMETALIBRARY:EQ345901
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	1.000	ESI	Positive	LC-ESI-QTOF	Terpenoids	Carotenoids (C40)	Carotenoids (C40, β-β)	SJWWTRQNNRNTPU-ABBNZJFMSA-N	mzspec:OMETALIBRARY:MSJ00147
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]+	1.000	LC-ESI	Positive	Orbitrap	Carbohydrates|Fatty acids	Fatty acyls|Saccharides	Fatty alcohols|Monosaccharides	FBPFZTCFMRRESA-JGWLITMVSA-N	mzspec:OMETALIBRARY:CCMSLIB00013576374
ReSpect:PT105430 D-Sorbitol|D-Sorbit|D-Glucitol|D-1,2,3,4,5,6-Hexanehexol|D-Sorbol|Cystosol|Glucarine|Diakarmon|Esasorb|Sorbol|(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol	CCMSLIB00000221259	183.087	0.946	0.000	0.000	7	271	183.087	1	330.960	specs_ms.mgf													mzspec:OMETALIBRARY:CCMSLIB00000221259