BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=ESI-qTof
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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INCHIAUX=VFRSMGSMAZWHRT-UHFFFAOYSA-N
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BEGIN IONS
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INCHIAUX=UHNJJKVQBMOSNX-UHFFFAOYSA-N
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END IONS

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563.3924988960915	157.0
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563.3948136749127	161.0
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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PUBMED=N/A
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USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012261
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END IONS

BEGIN IONS
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SEQ=*..*
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255.12301759677194	105.0
385.2914439384356	121.0
386.2915539226216	94.0
END IONS

BEGIN IONS
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INCHIAUX=JYYOOZALBOYCMQ-UHFFFAOYSA-N
PUBMED=N/A
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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INCHIAUX=YNSGAHZXYAHIAN-UHFFFAOYSA-N
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1374.7093355094257	66.0
END IONS

BEGIN IONS
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PUBMED=N/A
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485.3412787394571	125.0
487.3622855873113	1709.0
END IONS

BEGIN IONS
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519.4478981021609	1297.0
520.4544192481244	232.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012281
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COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=ESI-qTof
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SEQ=*..*
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PI=Dorrestein
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SMILES=CC12C(CCC2C(CCC(O)=O)C)C3C(O)CC4CC(OC(CCCCCCCC)=O)CCC4(C)C3CC1O
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INCHIAUX=TWHITRYIRBAAOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
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SPECTRUMID=CCMSLIB00010012281
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012281
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010012282
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SOURCE_INSTRUMENT=ESI-qTof
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SEQ=*..*
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SMILES=CCCCCCCCCC(OC(CCCCC)CC(O)=O)=O
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INCHIAUX=ABMKNFUHIVUAPU-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00010012282
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012282
SCANS=929
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225.040484128451	92.0
256.25860570705294	128.0
END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=ESI-qTof
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SEQ=*..*
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SMILES=CCCCCCCCCC(OC(CCCCCCCC)CC(O)=O)=O
INCHI=InChI=1S/C21H40O4/c1-3-5-7-9-11-13-15-17-21(24)25-19(18-20(22)23)16-14-12-10-8-6-4-2/h19H,3-18H2,1-2H3,(H,22,23)
INCHIAUX=FRRGJKWZTKQNKP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
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SPECTRUMID=CCMSLIB00010012283
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012283
SCANS=1166
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010012284
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C10_0_GB7_01_63472.mzXML
SEQ=*..*
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NAME=3-hydroxy lauric acid-C10:0 [M+H]+
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INCHI=InChI=1S/C22H42O4/c1-3-5-7-9-11-13-15-17-20(19-21(23)24)26-22(25)18-16-14-12-10-8-6-4-2/h20H,3-19H2,1-2H3,(H,23,24)
INCHIAUX=ACHKZGVGTYTTDM-UHFFFAOYSA-N
PUBMED=N/A
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LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012284
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012284
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END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C10_0_GB7_01_63472.mzXML
SEQ=*..*
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ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy tridecanoic acid-C10:0 [M+H]+
PI=Dorrestein
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SMILES=CCCCCCCCCC(OC(CCCCCCCCCC)CC(O)=O)=O
INCHI=InChI=1S/C23H44O4/c1-3-5-7-9-11-13-14-16-18-21(20-22(24)25)27-23(26)19-17-15-12-10-8-6-4-2/h21H,3-20H2,1-2H3,(H,24,25)
INCHIAUX=NRPOSUSJTZDZTQ-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00010012285
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012285
SCANS=1403
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388.3407005407248	77.0
END IONS

BEGIN IONS
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COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=ESI-qTof
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SEQ=*..*
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NAME=2-hydroxy myristic acid-C10:0 [M+H]+
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SMILES=CCCCCCCCCCCC(OC(CCCCCCCCC)=O)CC(O)=O
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INCHIAUX=WLNJGOIHOQOCJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
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SPECTRUMID=CCMSLIB00010012286
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012286
SCANS=1477
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399.26780948354235	91.0
399.308631939516	1744.0
400.3110466870316	302.0
401.3095194763407	110.0
END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=ESI-qTof
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SEQ=*..*
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NAME=15-hydroxy pentadecanoic acid-C10:0 [M+H]+
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INCHIAUX=RMRAGHLTAORWTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
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SPECTRUMID=CCMSLIB00010012287
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012287
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BEGIN IONS
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BEGIN IONS
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INCHIAUX=XAXZRTFPESOIDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012313
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012313
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220.201270017952	98.0
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283.0318365538252	102.0
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369.278717018026	183.0
369.43271576903425	238.0
370.3011696729469	99.0
371.27152068251223	91.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012314
PEPMASS=385.331873
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C12_0_GC1_01_63474.mzXML
SEQ=*..*
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ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy undecanoic acid-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCC(OC(CCCCCCCC)CC(O)=O)=O
INCHI=InChI=1S/C23H44O4/c1-3-5-7-9-11-12-13-15-17-19-23(26)27-21(20-22(24)25)18-16-14-10-8-6-4-2/h21H,3-20H2,1-2H3,(H,24,25)
INCHIAUX=CNVKYDRVVARDHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012314
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012314
SCANS=1424
149.1344436114632	90.0
153.12717696853264	11466.0
154.13063665343637	1044.0
183.17416894183694	235.0
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385.2936601289046	264.0
387.2016090235405	86.0
387.2745598100565	81.0
388.36080038587113	80.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012315
PEPMASS=399.34754
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C12_0_GC1_01_63474.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy lauric acid-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCC(OC(CCCCCCCCC)CC(O)=O)=O
INCHI=InChI=1S/C24H46O4/c1-3-5-7-9-11-12-14-16-18-20-24(27)28-22(21-23(25)26)19-17-15-13-10-8-6-4-2/h22H,3-21H2,1-2H3,(H,25,26)
INCHIAUX=BABYYHJKPYTSCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012315
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012315
SCANS=1481
147.11577103909215	191.0
149.1322405132454	17556.0
150.1358313739715	2139.0
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157.15709270104855	202.0
163.146715127882	80.0
165.05577604661838	86.0
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199.16945982353806	5562.0
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201.18435659996578	374.0
202.19082154859655	97.0
209.077332662215	82.0
219.1961844600612	92.0
397.21118195088883	77.0
399.3086385207898	1260.0
400.31057530942337	351.0
401.2899099806163	77.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012316
PEPMASS=413.363007
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C12_0_GC1_01_63474.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy tridecanoic acid-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCC(OC(CCCCCCCCCC)CC(O)=O)=O
INCHI=InChI=1S/C25H48O4/c1-3-5-7-9-11-13-15-17-19-21-25(28)29-23(22-24(26)27)20-18-16-14-12-10-8-6-4-2/h23H,3-22H2,1-2H3,(H,26,27)
INCHIAUX=OVXSJTXASCQMHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012316
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012316
SCANS=1426
145.10099032509083	873.0
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147.1171473463327	487.0
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178.16902734252687	80.0
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195.13735848349458	115.0
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255.17490136676216	147.0
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315.23354727217855	79.0
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320.2485736566711	107.0
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353.2516327754287	121.0
354.2587282663786	246.0
355.22598096526735	92.0
355.26338600589395	2033.0
356.2680015260885	451.0
397.30937870408974	1743.0
398.31316729948486	571.0
413.32097860505564	363.0
414.32654725168896	195.0
415.3238250634677	293.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012317
PEPMASS=427.378634
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C12_0_GC1_01_63474.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=2-hydroxy myristic acid-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCC(OC(CCCCCCCCCCC)=O)CC(O)=O
INCHI=InChI=1S/C26H50O4/c1-3-5-7-9-11-13-15-17-19-21-24(23-25(27)28)30-26(29)22-20-18-16-14-12-10-8-6-4-2/h24H,3-23H2,1-2H3,(H,27,28)
INCHIAUX=IKRFTYQBIVDIMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012317
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012317
SCANS=1578
149.13330542805542	864.0
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354.3793203424327	203.0
426.4051724236439	99.0
429.3216055256578	956.0
430.32224491337223	164.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012318
PEPMASS=441.394281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C12_0_GC1_01_63474.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=15-hydroxy pentadecanoic acid-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(CCCCCCCCCCC)OCCCCCCCCCCCCCCC(O)=O
INCHI=InChI=1S/C27H52O4/c1-2-3-4-5-6-11-15-18-21-24-27(30)31-25-22-19-16-13-10-8-7-9-12-14-17-20-23-26(28)29/h2-25H2,1H3,(H,28,29)
INCHIAUX=ZWAHGYVYDXDIII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012318
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012318
SCANS=1575
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441.3337186720101	79.0
443.3350728025839	2167.0
444.33731547408627	494.0
445.31467830184107	106.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012319
PEPMASS=455.410057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C12_0_GC1_01_63474.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy palmitic acid-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCC(OC(CCCCCCCCCCCCC)CC(O)=O)=O
INCHI=InChI=1S/C28H54O4/c1-3-5-7-9-11-13-14-16-17-19-21-23-26(25-27(29)30)32-28(31)24-22-20-18-15-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)
INCHIAUX=KDCBJOVSVLSXGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012319
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012319
SCANS=1488
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459.33241894972707	125.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010012320
PEPMASS=469.424661
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C12_0_GC1_01_63474.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy heptadecanoic acid-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCC(OC(CCCCCCCCCCCCCC)CC(O)=O)=O
INCHI=InChI=1S/C29H56O4/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-27(26-28(30)31)33-29(32)25-23-21-19-16-12-10-8-6-4-2/h27H,3-26H2,1-2H3,(H,30,31)
INCHIAUX=JEONQQNSEKHUNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012320
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012320
SCANS=1685
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238.2265045715867	79.0
471.33093054281306	128.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010012321
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C12_0_GC1_01_63474.mzXML
SEQ=*..*
IONMODE=Positive
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NAME=Ricinoleic acid-C12:0 [M+H]+
PI=Dorrestein
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SMILES=CCCCCCC(OC(CCCCCCCCCCC)=O)C/C=C/CCCCCCCC(O)=O
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INCHIAUX=HJAFBYPUIBGDOH-HEHNFIMWSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012321
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012321
SCANS=1532
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357.2595994574642	111.0
END IONS

BEGIN IONS
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373.2661119084359	77.0
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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387.2227897981197	88.0
387.2930666390992	90.0
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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INCHIAUX=XYLJDHMWECGLCX-UHFFFAOYSA-N
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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SPECTRUMID=CCMSLIB00010012374
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012374
SCANS=1484
149.13044889287366	107.0
153.12721679434418	4046.0
154.12952202035166	470.0
163.07482435516928	123.0
165.08821782456732	81.0
171.137768753366	755.0
172.14507641501686	82.0
173.12938015255963	84.0
175.11191376173028	121.0
177.1667147761051	79.0
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209.08047571440312	100.0
219.2073088548607	93.0
239.2412628524672	369.0
257.24818314005756	830.0
258.24967311221536	219.0
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296.29697219405375	160.0
299.06738418587105	167.0
428.3854896953363	181.0
429.31813310055674	501.0
430.32107820044746	100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012375
PEPMASS=441.394319
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C16_0_GC5_01_63480.mzXML
SEQ=*..*
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ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy undecanoic acid-C16:0 [M+H]+
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SMILES=CCCCCCCCCCCCCCCC(OC(CCCCCCCC)CC(O)=O)=O
INCHI=InChI=1S/C27H52O4/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-27(30)31-25(24-26(28)29)22-20-18-10-8-6-4-2/h25H,3-24H2,1-2H3,(H,28,29)
INCHIAUX=QLSRQWURIDVRRL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
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SPECTRUMID=CCMSLIB00010012375
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012375
SCANS=1543
149.1327516993831	1743.0
150.13497458234121	192.0
153.1294413711122	88.0
164.08076285969955	81.0
167.14205119715234	712.0
168.14687131761832	125.0
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184.16905403029523	160.0
185.15305651912573	449.0
186.15030652084724	136.0
195.09913333274366	119.0
237.10659774448936	101.0
239.23580547787574	211.0
247.2397083103041	100.0
257.2485155801281	239.0
443.33497060551673	1657.0
444.33717033900916	411.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012376
PEPMASS=455.40948
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C16_0_GC5_01_63480.mzXML
SEQ=*..*
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ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy lauric acid-C16:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCCCCCC(OC(CCCCCCCCC)CC(O)=O)=O
INCHI=InChI=1S/C28H54O4/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-28(31)32-26(25-27(29)30)23-21-19-17-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)
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PUBMED=N/A
SUBMITUSER=Jzemlin
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SPECTRUMID=CCMSLIB00010012376
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012376
SCANS=1623
149.13129591162706	303.0
167.1442011352441	123.0
177.16399749628818	210.0
181.1571064698777	83.0
195.17777915466894	88.0
198.18562697056146	85.0
235.12883809674287	121.0
247.24264027869802	442.0
248.24219173518784	140.0
265.25146984969615	234.0
266.25701705532583	111.0
267.11210509244387	82.0
283.2623544153408	99.0
325.1607311246509	87.0
457.28823010821253	83.0
457.35098227871964	1562.0
458.3526332966597	542.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012377
PEPMASS=497.458532
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C16_0_GC5_01_63480.mzXML
SEQ=*..*
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ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=15-hydroxy pentadecanoic acid-C16:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(CCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCC(O)=O
INCHI=InChI=1S/C31H60O4/c1-2-3-4-5-6-7-8-9-13-16-19-22-25-28-31(34)35-29-26-23-20-17-14-11-10-12-15-18-21-24-27-30(32)33/h2-29H2,1H3,(H,32,33)
INCHIAUX=SLCDRQHLCJVYDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
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SPECTRUMID=CCMSLIB00010012377
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012377
SCANS=1685
149.13153265670823	193.0
153.12823915740879	81.0
163.15028313354597	124.0
181.09139625195454	87.0
205.19503473742347	454.0
221.22244111187976	82.0
223.2042612022082	428.0
239.23708442485193	176.0
240.23175696969125	814.0
241.23515786501366	223.0
257.24757323208905	220.0
258.23984211203276	132.0
501.36852394634474	181.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012378
PEPMASS=537.488216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C16_0_GC5_01_63480.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=Ricinoleic acid-C16:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCC(OC(CCCCCCCCCCCCCCC)=O)C/C=C/CCCCCCCC(O)=O
INCHI=InChI=1S/C34H64O4/c1-3-5-7-9-10-11-12-13-14-15-20-23-27-31-34(37)38-32(28-24-8-6-4-2)29-25-21-18-16-17-19-22-26-30-33(35)36/h21,25,32H,3-20,22-24,26-31H2,1-2H3,(H,35,36)/b25-21+
INCHIAUX=ZVCIDQYELOPMFX-NJNXFGOHSA-N
PUBMED=N/A
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LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012378
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012378
SCANS=1775
147.11676620959688	196.0
149.1328294572154	213.0
151.11063651099082	202.0
151.1463557128202	76.0
161.13009276791212	386.0
165.12309621471437	132.0
165.16446411264778	79.0
167.14509907657103	95.0
175.14883440624524	182.0
177.16448710873678	113.0
179.14446822591216	178.0
189.16440523211574	133.0
193.1573518085141	107.0
203.17836172440718	122.0
219.2098146298027	105.0
221.1966921042499	84.0
245.22827048574752	595.0
246.23098253917018	82.0
247.24016580066532	97.0
257.2453378723354	81.0
263.2378261413496	616.0
265.25211260981166	82.0
268.26391125688787	228.0
282.279808893939	739.0
299.3057098419433	119.0
300.2934067415145	123.0
310.30940048726757	231.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012379
PEPMASS=553.521556
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C16_0_GC5_01_63480.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=12-hydroxy stearic acid-C16:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCC(OC(CCCCCCCCCCCCCCC)=O)CCCCCCCCCCC(O)=O
INCHI=InChI=1S/C35H68O4/c1-3-5-7-9-10-11-12-13-14-15-20-24-28-32-35(38)39-33(29-25-21-8-6-4-2)30-26-22-18-16-17-19-23-27-31-34(36)37/h33H,3-32H2,1-2H3,(H,36,37)
INCHIAUX=NRPFHJWONXRBAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012379
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012379
SCANS=2051
149.1319023126393	280.0
151.149881473879	103.0
153.12832721250743	132.0
167.14419215041724	233.0
205.1925849649163	155.0
219.2113554873099	474.0
237.2220985038697	409.0
238.22239509307235	103.0
239.2379680006684	887.0
240.2406786905689	177.0
253.25388650986324	80.0
255.22888721634428	131.0
257.24885873483134	439.0
268.26925061488043	128.0
282.2800783969521	92.0
286.2710641072402	143.0
296.2975812023162	747.0
297.2966876195642	145.0
300.28967714900347	82.0
314.3060321007932	83.0
550.6294002204152	449.0
551.6330797550027	231.0
552.6377018038335	85.0
553.3007799503451	78.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012380
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CHARGE=1
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SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C16_0_GC5_01_63480.mzXML
SEQ=*..*
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ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=2-hydroxy docosanoic acid-C16:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCCCCCCCCCC(OC(CCCCCCCCCCCCCCC)=O)C(O)=O
INCHI=InChI=1S/C37H72O4/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-35(37(39)40)41-36(38)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,39,40)
INCHIAUX=MOKCLCKOHPQNTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012380
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012380
SCANS=2253
149.13070324568264	855.0
150.13562848733486	106.0
151.14868149173415	164.0
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191.1813461111355	436.0
192.18295671501284	145.0
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196.17487050790587	106.0
199.16986949914997	360.0
199.20453691189175	110.0
205.19754662536258	170.0
206.19979387615416	78.0
209.19104215221117	363.0
213.18722787731275	199.0
223.2084439602427	113.0
223.2415027666822	196.0
224.20818470965497	104.0
227.20086586576963	181.0
241.21725037426373	102.0
247.24178999796885	2708.0
248.2420696254956	480.0
257.247350159857	983.0
265.25256907316407	3034.0
266.25788122217733	547.0
275.2579176034505	164.0
283.2633007496664	1140.0
284.26808466405026	108.0
289.2878453527043	82.0
296.2861603519426	115.0
311.3117725884115	78.0
581.3647792483775	123.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012381
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C16_0_GC5_01_63480.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=lithocholic acid-C16:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CC12C(CCC2C(CCC(O)=O)C)C3CCC4CC(OC(CCCCCCCCCCCCCCC)=O)CCC4(C)C3CC1
INCHI=InChI=1S/C40H70O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-38(43)44-32-25-27-39(3)31(29-32)20-21-33-35-23-22-34(30(2)19-24-37(41)42)40(35,4)28-26-36(33)39/h30-36H,5-29H2,1-4H3,(H,41,42)
INCHIAUX=WHACRUJEGHDIHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012381
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012381
SCANS=2200
345.2809257049704	88.0
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620.4457393570826	110.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012382
PEPMASS=647.524684
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C16_0_GC5_01_63480.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=cholic acid-C16:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CC12C(CCC2C(CCC(O)=O)C)C3C(O)CC4CC(OC(CCCCCCCCCCCCCCC)=O)CCC4(C)C3CC1O
INCHI=InChI=1S/C40H70O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-37(45)46-30-23-24-39(3)29(25-30)26-34(41)38-32-21-20-31(28(2)19-22-36(43)44)40(32,4)35(42)27-33(38)39/h28-35,38,41-42H,5-27H2,1-4H3,(H,43,44)
INCHIAUX=PVCBDNIAPPUXIS-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00010012382
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012382
SCANS=2043
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651.5618173416046	158.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012383
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COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C17_0_GC6_01_63588.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy hexanoic acid-C17:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCCCCCCC(OC(CCC)CC(O)=O)=O
INCHI=InChI=1S/C23H44O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23(26)27-21(18-4-2)20-22(24)25/h21H,3-20H2,1-2H3,(H,24,25)
INCHIAUX=VNRFMLOCPKGTBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
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SPECTRUMID=CCMSLIB00010012383
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012383
SCANS=1330
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386.29997902467323	88.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012384
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SOURCE_INSTRUMENT=ESI-qTof
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SEQ=*..*
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SMILES=CCCCCCCCCCCCCCCCC(OC(CCCCC)CC(O)=O)=O
INCHI=InChI=1S/C25H48O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21-25(28)29-23(22-24(26)27)20-18-6-4-2/h23H,3-22H2,1-2H3,(H,26,27)
INCHIAUX=CXJVGLNBPCYZSL-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00010012384
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012384
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010012385
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SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C17_0_GC6_01_63588.mzXML
SEQ=*..*
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NAME=3-hydroxy nonanoic acid-C17:0 [M+H]+
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DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCCCCCCC(OC(CCCCCC)CC(O)=O)=O
INCHI=InChI=1S/C26H50O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-26(29)30-24(23-25(27)28)21-19-8-6-4-2/h24H,3-23H2,1-2H3,(H,27,28)
INCHIAUX=PTBTYUVRSJKAJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
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SPECTRUMID=CCMSLIB00010012385
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430.32127130764235	216.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012386
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PUBMED=N/A
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445.32878790258496	84.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012387
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INCHIAUX=NLLMDIXOVVIACO-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00010012387
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012387
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010012388
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SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C17_0_GC6_01_63588.mzXML
SEQ=*..*
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INCHIAUX=FDNKQNKPDOEVRM-UHFFFAOYSA-N
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END IONS

BEGIN IONS
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PEPMASS=511.473518
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SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C17_0_GC6_01_63588.mzXML
SEQ=*..*
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SMILES=O=C(CCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCC(O)=O
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INCHIAUX=GFEXKQXVONDCBA-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00010012389
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012389
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BEGIN IONS
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SEQ=*..*
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INCHIAUX=DZOMUETWDKRLPQ-UHFFFAOYSA-N
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BEGIN IONS
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SOURCE_INSTRUMENT=ESI-qTof
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INCHIAUX=FJHOKADPEMDKHR-XTCLZLMSSA-N
PUBMED=N/A
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USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012391
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END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=ESI-qTof
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SEQ=*..*
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INCHIAUX=KAXRYKYUDAYFEC-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00010012392
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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INCHIAUX=DVJPJCWUVMGLTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012402
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012402
SCANS=1726
145.12134100785525	81.0
149.13173368890833	205.0
151.14129022750387	90.0
153.12478539844537	151.0
163.13785750588113	88.0
164.1477472850752	79.0
167.13984608649395	178.0
177.16090081582544	90.0
181.1606306749555	165.0
223.20389451166986	182.0
237.11311999594483	76.0
247.24226344853744	189.0
248.25101986147746	115.0
249.25517005270586	79.0
265.2516461488866	346.0
266.2537867735676	95.0
338.33819598957194	113.0
356.3532069359459	118.0
487.3595711946399	1106.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012403
PEPMASS=525.489471
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C18_0_GC7_01_63589.mzXML
SEQ=*..*
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NAME=15-hydroxy pentadecanoic acid-C18:0 [M+H]+
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DATACOLLECTOR=Emily Gentry
SMILES=O=C(CCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCC(O)=O
INCHI=InChI=1S/C33H64O4/c1-2-3-4-5-6-7-8-9-10-11-15-18-21-24-27-30-33(36)37-31-28-25-22-19-16-13-12-14-17-20-23-26-29-32(34)35/h2-31H2,1H3,(H,34,35)
INCHIAUX=ZXUJENXEERVWTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
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SPECTRUMID=CCMSLIB00010012403
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012403
SCANS=1816
149.13071292543535	133.0
153.12766079757978	101.0
157.12006945316085	86.0
163.14422938683853	109.0
167.14253704535906	81.0
171.13650092580468	82.0
205.19389738314007	450.0
206.19535728306946	155.0
223.20330080246475	551.0
224.2045626149293	80.0
238.21584701922743	76.0
240.23102535514536	1155.0
241.2321756230439	200.0
249.25727986137636	126.0
258.23966608272036	275.0
267.27076470788097	379.0
285.27561783826434	244.0
522.5916570199274	116.0
523.471058165281	342.0
524.4810461491574	107.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012404
PEPMASS=539.505872
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C18_0_GC7_01_63589.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy palmitic acid-C18:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCCCCCCCC(OC(CCCCCCCCCCCCC)CC(O)=O)=O
INCHI=InChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-34(37)38-32(31-33(35)36)29-27-25-23-21-19-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,35,36)
INCHIAUX=RFKVRHXDDSMVRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012404
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012404
SCANS=1848
149.13356213958548	151.0
153.12240662082732	107.0
163.14512019027487	101.0
167.14334509489686	84.0
170.1588247623512	78.0
177.16480613035665	100.0
219.2105238317056	384.0
237.10654272776512	94.0
237.22021479706785	414.0
249.10643787679018	77.0
250.26004705907613	76.0
252.2295012102858	78.0
254.2455099514456	940.0
255.2474911384136	276.0
267.26957442584194	308.0
272.2572998894928	329.0
282.27958260406245	403.0
283.2813663139341	103.0
477.43286493766385	98.0
537.4803485065676	158.0
538.4945811401927	103.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012405
PEPMASS=553.516455
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C18_0_GC7_01_63589.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy heptadecanoic acid-C18:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCCCCCCCC(OC(CCCCCCCCCCCCCC)CC(O)=O)=O
INCHI=InChI=1S/C35H68O4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(38)39-33(32-34(36)37)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H,36,37)
INCHIAUX=ASXDCXQJAHMYRC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012405
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012405
SCANS=2128
181.08619364388196	82.0
209.0740163332315	126.0
219.20978225506457	85.0
237.21909037217898	144.0
239.23524794843746	150.0
253.25041194920635	95.0
550.6277222139628	114.0
551.6273545924258	143.0
553.2704241648864	86.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012406
PEPMASS=565.521534
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C18_0_GC7_01_63589.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=Ricinoleic acid-C18:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCC(OC(CCCCCCCCCCCCCCCCC)=O)C/C=C/CCCCCCCC(O)=O
INCHI=InChI=1S/C36H68O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-22-25-29-33-36(39)40-34(30-26-8-6-4-2)31-27-23-20-18-19-21-24-28-32-35(37)38/h23,27,34H,3-22,24-26,28-33H2,1-2H3,(H,37,38)/b27-23+
INCHIAUX=CAWSRJXHPNTOPQ-SLEBQGDGSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012406
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012406
SCANS=1926
147.11588222796195	223.0
149.12897118058655	239.0
151.11073146743504	114.0
151.14348433892076	94.0
153.1253645972867	214.0
161.13506979147428	159.0
163.1440261157337	220.0
165.12505172313158	235.0
165.16301372632387	120.0
175.14789691502978	154.0
177.157805450781	128.0
179.14322126020946	116.0
179.17999297154904	77.0
184.16819462891107	115.0
189.1578915956609	116.0
193.15645647083736	211.0
221.22812604098388	108.0
245.2245214750092	513.0
263.2359874950429	483.0
264.23967192800546	199.0
268.260089855548	93.0
280.2630359560442	154.0
282.27685765528946	2561.0
283.280646808375	622.0
285.2754631290819	148.0
299.3026364008915	108.0
300.29037042603176	798.0
301.28874228897826	176.0
310.3104328718741	602.0
311.31363290685465	94.0
339.3448653691823	98.0
562.3931204831541	114.0
563.4027233983757	106.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012407
PEPMASS=581.551002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C18_0_GC7_01_63589.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=12-hydroxy stearic acid-C18:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCC(OC(CCCCCCCCCCCCCCCCC)=O)CCCCCCCCCCC(O)=O
INCHI=InChI=1S/C37H72O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-22-26-30-34-37(40)41-35(31-27-23-8-6-4-2)32-28-24-20-18-19-21-25-29-33-36(38)39/h35H,3-34H2,1-2H3,(H,38,39)
INCHIAUX=YUWQRTGANBSQSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012407
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012407
SCANS=2309
149.13044760683985	317.0
151.14699321897322	101.0
153.12609434082955	150.0
157.12067322553767	132.0
163.1456142717979	254.0
167.14061587670443	147.0
177.1600312114968	129.0
181.15573276824108	205.0
195.1690757395547	82.0
199.1691145834284	95.0
205.19338665429095	111.0
219.2082415163855	589.0
220.21273981652956	135.0
237.21901377796186	448.0
238.22494407993057	214.0
241.21420574226494	76.0
247.23870352007006	105.0
249.2578891238787	170.0
255.2298667094129	193.0
267.26829099752325	1336.0
268.2726506791702	143.0
282.2791201479728	164.0
285.2800864445161	466.0
286.27922268310044	93.0
296.29328580945753	1340.0
297.29632280518683	253.0
303.28888676656624	226.0
314.3068197524996	132.0
581.2808396954204	101.0
581.3504893639813	86.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012408
PEPMASS=609.584594
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C18_0_GC7_01_63589.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=2-hydroxy docosanoic acid-C18:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCCCCCCCCCC(OC(CCCCCCCCCCCCCCCCC)=O)C(O)=O
INCHI=InChI=1S/C39H76O4/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-37(39(41)42)43-38(40)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H,41,42)
INCHIAUX=FWVOSQHUEYMWQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012408
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012408
SCANS=1840
149.13191957279676	205.0
151.15050527116736	94.0
153.12533795909297	160.0
163.14533783534606	146.0
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171.13845579260325	85.0
177.16118863984974	112.0
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213.1832044006675	79.0
247.2407486765141	479.0
255.23388361633965	90.0
265.2516062628932	718.0
266.2545820158725	222.0
271.2634208490297	90.0
281.0450213699691	95.0
283.2661359024855	320.0
285.0041321425879	110.0
289.27307525685546	102.0
299.06137478586857	159.0
310.3097567908784	124.0
339.3257176139456	195.0
355.0699837047652	232.0
606.4236971230091	277.0
606.4866675745837	354.0
607.4231293064994	79.0
607.4987592836728	210.0
609.3621485198573	110.0
609.5092082756322	109.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012409
PEPMASS=643.566435
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C18_0_GC7_01_63589.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=lithocholic acid-C18:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CC12C(CCC2C(CCC(O)=O)C)C3CCC4CC(OC(CCCCCCCCCCCCCCCCC)=O)CCC4(C)C3CC1
INCHI=InChI=1S/C42H74O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40(45)46-34-27-29-41(3)33(31-34)22-23-35-37-25-24-36(32(2)21-26-39(43)44)42(37,4)30-28-38(35)41/h32-38H,5-31H2,1-4H3,(H,43,44)
INCHIAUX=SBPBGOWOXIDHMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012409
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012409
SCANS=2499
158.96220358578233	212.0
216.9228255368286	167.0
226.95032875268822	413.0
243.94089630574823	122.0
359.3069323440898	87.0
388.8606131446597	89.0
643.5691651353312	426.0
644.5704347173233	269.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012410
PEPMASS=675.553568
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C18_0_GC7_01_63589.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=cholic acid-C18:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CC12C(CCC2C(CCC(O)=O)C)C3C(O)CC4CC(OC(CCCCCCCCCCCCCCCCC)=O)CCC4(C)C3CC1O
INCHI=InChI=1S/C42H74O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39(47)48-32-25-26-41(3)31(27-32)28-36(43)40-34-23-22-33(30(2)21-24-38(45)46)42(34,4)37(44)29-35(40)41/h30-37,40,43-44H,5-29H2,1-4H3,(H,45,46)
INCHIAUX=VHUYYHBEGZVPAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012410
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012410
SCANS=2086
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678.4834328551481	177.0
678.5532234280847	104.0
679.4763448169665	107.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012411
PEPMASS=413.36216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C19_0_GC8_01_63591.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy hexanoic acid-C19:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCCCCCCCCC(OC(CCC)CC(O)=O)=O
INCHI=InChI=1S/C25H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25(28)29-23(20-4-2)22-24(26)27/h23H,3-22H2,1-2H3,(H,26,27)
INCHIAUX=BWWYKTYVECLNQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012411
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012411
SCANS=1456
285.04848629690645	78.0
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414.286805703277	112.0
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414.40391087556	82.0
415.3142793101587	175.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012412
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C19_0_GC8_01_63591.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy octanoic acid-C19:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCCCCCCCCC(OC(CCCCC)CC(O)=O)=O
INCHI=InChI=1S/C27H52O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-27(30)31-25(24-26(28)29)22-20-6-4-2/h25H,3-24H2,1-2H3,(H,28,29)
INCHIAUX=SXSWSEGKNIENAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012412
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012412
SCANS=1573
145.1225526325126	88.0
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309.12932160983564	82.0
367.17424166078985	81.0
443.3352343436332	2947.0
444.337554013507	591.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012413
PEPMASS=455.408648
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C19_0_GC8_01_63591.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy nonanoic acid-C19:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCCCCCCCCC(OC(CCCCCC)CC(O)=O)=O
INCHI=InChI=1S/C28H54O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-28(31)32-26(25-27(29)30)23-21-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)
INCHIAUX=QEFAXUDQUJNOTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012413
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012413
SCANS=1629
149.1313352281931	242.0
153.12391177287594	299.0
159.13689001553644	416.0
160.14437142038804	90.0
163.0721872706568	117.0
163.14448212456642	229.0
177.14429295536397	143.0
178.14741790971394	90.0
179.0669592737027	98.0
195.173272771656	80.0
205.19161525271062	142.0
219.20856939435805	245.0
237.21994443134304	194.0
241.21480038179948	167.0
247.2443209585241	149.0
265.2491625123332	142.0
454.3568935056063	81.0
455.224315823821	78.0
457.2859177615852	90.0
457.34822671033163	1766.0
458.3536186115366	394.0
459.3268345855544	178.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012414
PEPMASS=469.424931
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C19_0_GC8_01_63591.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy decanoic acid-C19:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCCCCCCCCC(OC(CCCCCCC)CC(O)=O)=O
INCHI=InChI=1S/C29H56O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-29(32)33-27(26-28(30)31)24-22-20-8-6-4-2/h27H,3-26H2,1-2H3,(H,30,31)
INCHIAUX=OPXXWRWEYVFFBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012414
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012414
SCANS=1693
209.07716202493143	262.0
223.0932406427915	90.0
295.14680256942034	114.0
297.12854702359493	94.0
467.41054630446104	91.0
471.29726604532857	152.0
471.33082399672116	147.0
473.2603236309526	96.0
473.3434243979037	1026.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012415
PEPMASS=483.440462
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C19_0_GC8_01_63591.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy undecanoic acid-C19:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCCCCCCCCC(OC(CCCCCCCC)CC(O)=O)=O
INCHI=InChI=1S/C30H58O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-30(33)34-28(27-29(31)32)25-23-21-10-8-6-4-2/h28H,3-27H2,1-2H3,(H,31,32)
INCHIAUX=PSAHVQVIQHPGQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012415
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012415
SCANS=1747
169.15532840997918	108.0
181.08138640946282	94.0
197.0785763524533	184.0
237.11007662270129	138.0
251.12762120023658	79.0
407.1999146745457	78.0
487.3593348615049	1720.0
488.36048892506295	112.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012416
PEPMASS=511.472924
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C19_0_GC8_01_63591.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy tridecanoic acid-C19:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCCCCCCCCC(OC(CCCCCCCCCC)CC(O)=O)=O
INCHI=InChI=1S/C32H62O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-32(35)36-30(29-31(33)34)27-25-23-21-12-10-8-6-4-2/h30H,3-29H2,1-2H3,(H,33,34)
INCHIAUX=ZZKXAWIAVOMRDM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012416
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012416
SCANS=1866
205.0815492031073	83.0
251.12409293579714	83.0
256.258630760845	82.0
509.25509381929294	84.0
513.3419489367352	124.0
515.3549310456223	90.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012417
PEPMASS=539.50371
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C19_0_GC8_01_63591.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=15-hydroxy pentadecanoic acid-C19:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(CCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCC(O)=O
INCHI=InChI=1S/C34H66O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22-25-28-31-34(37)38-32-29-26-23-20-17-14-13-15-18-21-24-27-30-33(35)36/h2-32H2,1H3,(H,35,36)
INCHIAUX=AGQMGOKHECAWOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012417
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012417
SCANS=1904
149.1301262648818	138.0
205.19458514322005	130.0
223.20418082570828	76.0
537.2487453452242	76.0
537.4845451662428	704.0
538.4873294715999	380.0
543.40091446144	79.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012418
PEPMASS=579.535193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C19_0_GC8_01_63591.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=Ricinoleic acid-C19:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCC(OC(CCCCCCCCCCCCCCCCCC)=O)C/C=C/CCCCCCCC(O)=O
INCHI=InChI=1S/C37H70O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-23-26-30-34-37(40)41-35(31-27-8-6-4-2)32-28-24-21-19-20-22-25-29-33-36(38)39/h24,28,35H,3-23,25-27,29-34H2,1-2H3,(H,38,39)/b28-24+
INCHIAUX=LXZWLHWUIWSABR-ZZIIXHQDSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012418
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012418
SCANS=2149
149.13187086513224	293.0
151.14638699096213	123.0
153.12585146897587	225.0
157.1208523722391	81.0
163.14675280530656	120.0
167.13890311499242	104.0
177.16117176607915	122.0
181.15530581150756	88.0
205.19155239514038	102.0
219.2117546699577	156.0
237.21625322337115	101.0
247.23972759698813	298.0
265.2507746052878	706.0
266.25752222840094	140.0
282.27587275982995	104.0
283.26436882320235	95.0
299.2915490050777	183.0
317.3071297045896	93.0
501.4710434972646	219.0
502.4655285179123	110.0
519.4764545949624	153.0
520.4843259657443	107.0
576.4131333198258	283.0
581.3556267626507	91.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012419
PEPMASS=689.570215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C19_0_GC8_01_63591.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=cholic acid-C19:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CC12C(CCC2C(CCC(O)=O)C)C3C(O)CC4CC(OC(CCCCCCCCCCCCCCCCCC)=O)CCC4(C)C3CC1O
INCHI=InChI=1S/C43H76O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-40(48)49-33-26-27-42(3)32(28-33)29-37(44)41-35-24-23-34(31(2)22-25-39(46)47)43(35,4)38(45)30-36(41)42/h31-38,41,44-45H,5-30H2,1-4H3,(H,46,47)
INCHIAUX=FIQFASOVEYUTJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012419
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012419
SCANS=2192
377.27149409056244	111.0
391.2816729007104	926.0
392.27309382755783	149.0
477.3957405615565	401.0
478.3930139250574	187.0
491.4100653993451	815.0
492.41437855827525	207.0
505.42171669920947	557.0
506.4297903279644	250.0
519.4378590643364	146.0
520.4401939980404	118.0
533.4518611371315	87.0
687.3499475533579	93.0
687.5594938897019	90.0
689.4250084077266	110.0
689.5698532196689	12832.0
690.5734229528963	6431.0
691.5747388366246	1427.0
692.5735946127782	363.0
693.4643419002931	134.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012420
PEPMASS=427.377792
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C20_0_GD1_01_63592.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy hexanoic acid-C20:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCCCCCCCCCC(OC(CCC)CC(O)=O)=O
INCHI=InChI=1S/C26H50O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26(29)30-24(21-4-2)23-25(27)28/h24H,3-23H2,1-2H3,(H,27,28)
INCHIAUX=NVBFKNBJHZJQLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012420
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012420
SCANS=1514
151.07229381100555	94.0
223.09458928504418	87.0
237.10615981341695	101.0
295.1537677479097	115.0
312.32361418503336	789.0
383.40482938475037	79.0
425.36778387496605	94.0
426.4111444638881	88.0
427.3036243103057	87.0
429.318329880231	1322.0
430.3133903691596	205.0
430.40366354116816	934.0
431.40635480764354	140.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012421
PEPMASS=455.409515
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C20_0_GD1_01_63592.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy octanoic acid-C20:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCCCCCCCCCC(OC(CCCCC)CC(O)=O)=O
INCHI=InChI=1S/C28H54O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-28(31)32-26(25-27(29)30)23-21-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)
INCHIAUX=UADHDWFBMXLEMI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012421
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012421
SCANS=1612
149.12982295420179	86.0
153.12377745165998	108.0
155.14093213423828	82.0
158.1520833845853	137.0
159.15487750433647	77.0
163.14398774969527	96.0
173.1560868191479	98.0
181.0804114230376	76.0
191.14443242496483	81.0
209.07691429337987	121.0
237.109124510222	156.0
325.15480993730995	98.0
380.38743778770356	291.0
457.35153003774997	1307.0
458.353757244353	273.0
459.3251701752358	81.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012422
PEPMASS=469.42522
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C20_0_GD1_01_63592.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy nonanoic acid-C20:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCCCCCCCCCC(OC(CCCCCC)CC(O)=O)=O
INCHI=InChI=1S/C29H56O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-29(32)33-27(26-28(30)31)24-22-8-6-4-2/h27H,3-26H2,1-2H3,(H,30,31)
INCHIAUX=DDANMUIOIZVYFA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012422
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012422
SCANS=1686
149.13239773849116	181.0
151.14714597010092	136.0
155.14277579251296	100.0
163.14404383881424	76.0
169.15742005863024	324.0
173.15449560012573	80.0
187.16783568701948	157.0
188.17314091164744	86.0
205.19289861781607	228.0
219.2108672332294	126.0
223.20692170422154	249.0
241.2141890207507	153.0
471.32702121924785	138.0
473.34937110483116	770.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012423
PEPMASS=483.440108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C20_0_GD1_01_63592.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy decanoic acid-C20:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCCCCCCCCCC(OC(CCCCCCC)CC(O)=O)=O
INCHI=InChI=1S/C30H58O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-30(33)34-28(27-29(31)32)25-23-21-8-6-4-2/h28H,3-27H2,1-2H3,(H,31,32)
INCHIAUX=CPFCYZWHVQBMBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012423
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012423
SCANS=1733
149.13059259122673	111.0
169.15745114846658	352.0
181.0821432976324	90.0
187.16945466141692	216.0
188.16977905593123	87.0
191.17927423748776	76.0
219.2046478983446	78.0
237.10639895803888	182.0
237.2190627888934	193.0
241.21374097147321	101.0
247.2401323470092	136.0
265.2479522549409	127.0
483.3598322252014	95.0
485.28526959898164	80.0
487.3607121917768	1202.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012424
PEPMASS=497.457285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C20_0_GD1_01_63592.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy undecanoic acid-C20:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCCCCCCCCCC(OC(CCCCCCCC)CC(O)=O)=O
INCHI=InChI=1S/C31H60O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-31(34)35-29(28-30(32)33)26-24-22-10-8-6-4-2/h29H,3-28H2,1-2H3,(H,32,33)
INCHIAUX=BAKBQKJGKQLORV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012424
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012424
SCANS=1784
149.1308488683077	148.0
151.14565470666486	80.0
173.15015076278692	130.0
181.16193364231026	131.0
184.16856867572253	250.0
185.15312393538488	79.0
193.07822334057371	85.0
202.17884528253333	105.0
227.2046905757556	103.0
237.10821292610697	86.0
247.23673651039283	127.0
265.2519331645602	305.0
266.2565089523219	135.0
495.2464409148377	105.0
497.37435390865807	93.0
501.3777358929069	662.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012425
PEPMASS=511.473319
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C20_0_GD1_01_63592.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy lauric acid-C20:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCCCCCCCCCC(OC(CCCCCCCCC)CC(O)=O)=O
INCHI=InChI=1S/C32H62O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-32(35)36-30(29-31(33)34)27-25-23-21-10-8-6-4-2/h30H,3-29H2,1-2H3,(H,33,34)
INCHIAUX=SJCOMJBMUJPKIH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012425
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012425
SCANS=1850
149.13234750154413	141.0
153.12556392448698	83.0
163.1472597546903	177.0
191.17868813983998	125.0
195.1749792233821	88.0
213.18607929167058	100.0
247.2392269569983	269.0
256.26041533283507	119.0
265.250401210918	375.0
266.25870847098633	81.0
283.262878063626	181.0
509.2519698262777	94.0
512.5035309512571	180.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012426
PEPMASS=553.520063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C20_0_GD1_01_63592.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=15-hydroxy pentadecanoic acid-C20:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(CCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCC(O)=O
INCHI=InChI=1S/C35H68O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-32-35(38)39-33-30-27-24-21-18-15-14-16-19-22-25-28-31-34(36)37/h2-33H2,1H3,(H,36,37)
INCHIAUX=MOVLMGMQASQMDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012426
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012426
SCANS=1995
240.23109073941097	755.0
241.23493901242057	167.0
550.6285538065185	329.0
551.5005232147857	548.0
551.6290208169929	163.0
552.5048828748668	330.0
552.638009392833	133.0
553.500150815671	124.0
554.3132686919233	103.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012427
PEPMASS=593.549469
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C20_0_GD1_01_63592.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=Ricinoleic acid-C20:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCC(OC(CCCCCCCCCCCCCCCCCCC)=O)C/C=C/CCCCCCCC(O)=O
INCHI=InChI=1S/C38H72O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-24-27-31-35-38(41)42-36(32-28-8-6-4-2)33-29-25-22-20-21-23-26-30-34-37(39)40/h25,29,36H,3-24,26-28,30-35H2,1-2H3,(H,39,40)/b29-25+
INCHIAUX=SCCAEXLMQZQQHP-XLVZBRSZSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012427
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012427
SCANS=2215
149.12987538935374	110.0
153.12783444730746	153.0
163.14875968036276	77.0
185.15407273297336	83.0
195.17373468262699	88.0
199.1692013345517	87.0
227.20191665924693	131.0
247.2424475304435	173.0
248.2426454564312	97.0
251.09050443968198	89.0
265.25146062993747	411.0
283.2608494198479	190.0
308.29311064033396	93.0
590.4285704552601	263.0
591.4322690657473	140.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012428
PEPMASS=609.581529
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C20_0_GD1_01_63592.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=12-hydroxy stearic acid-C20:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCC(OC(CCCCCCCCCCCCCCCCCCC)=O)CCCCCCCCCCC(O)=O
INCHI=InChI=1S/C39H76O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-24-28-32-36-39(42)43-37(33-29-25-8-6-4-2)34-30-26-22-20-21-23-27-31-35-38(40)41/h37H,3-36H2,1-2H3,(H,40,41)
INCHIAUX=CIJLLKWLYJLANZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012428
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012428
SCANS=1881
149.1317714741484	122.0
181.15577779588548	93.0
193.19538369972975	99.0
195.09675863242177	86.0
219.20728068953437	211.0
237.2199931963554	285.0
255.2278633990308	272.0
281.2798007759012	123.0
295.29569046466344	203.0
299.2890281716981	148.0
327.22435279304733	841.0
328.23389216695034	118.0
606.4269045357129	212.0
607.4259810355255	161.0
609.352243507013	99.0
609.4804809666597	420.0
611.54699578297	244.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012429
PEPMASS=703.585006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C20_0_GD1_01_63592.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=cholic acid-C20:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CC12C(CCC2C(CCC(O)=O)C)C3C(O)CC4CC(OC(CCCCCCCCCCCCCCCCCCC)=O)CCC4(C)C3CC1O
INCHI=InChI=1S/C44H78O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-41(49)50-34-27-28-43(3)33(29-34)30-38(45)42-36-25-24-35(32(2)23-26-40(47)48)44(36,4)39(46)31-37(42)43/h32-39,42,45-46H,5-31H2,1-4H3,(H,47,48)
INCHIAUX=SKELXIIAYAIMHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012429
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012429
SCANS=1052
197.0765872516885	81.0
209.0760583882925	79.0
247.09537227060613	77.0
281.2461292445462	85.0
321.2374803941236	595.0
322.23611645121395	81.0
324.2890449969654	78.0
339.2327220835707	97.0
355.26233409217633	89.0
359.2557790462078	137.0
361.2680412179313	1062.0
362.2766769742725	269.0
363.07827567188644	79.0
363.1406212621465	90.0
363.19407860793524	172.0
363.2863820990352	67188.0
364.29010588959017	16108.0
365.1623687080095	175.0
365.29179927471	1875.0
366.29752170504884	193.0
701.4481325985156	82.0
702.4764095452621	86.0
705.4856672427874	148.0
707.4954186870849	106.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012430
PEPMASS=553.518443
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C21_0_GD2_01_63593.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=2-hydroxy myristic acid-C21:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCC(OC(CCCCCCCCCCCCCCCCCCCC)=O)CC(O)=O
INCHI=InChI=1S/C35H68O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-35(38)39-33(32-34(36)37)30-28-26-24-22-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H,36,37)
INCHIAUX=BJQRXGFJDKEDCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012430
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012430
SCANS=1530
209.0776988894864	86.0
251.1310468159964	116.0
265.1389185538742	84.0
298.34636910784235	100.0
550.6290923287354	1016.0
551.5883900551279	93.0
551.6341976089917	489.0
555.2772287420024	78.0
555.4654244215832	81.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012431
PEPMASS=581.547824
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C21_0_GD2_01_63593.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy palmitic acid-C21:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCCCCCCCCCCC(OC(CCCCCCCCCCCCC)CC(O)=O)=O
INCHI=InChI=1S/C37H72O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-37(40)41-35(34-36(38)39)32-30-28-26-24-22-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,38,39)
INCHIAUX=TVKHIOBLJWTQBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012431
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012431
SCANS=1508
153.12455282774047	87.0
177.16151701874153	489.0
181.07978813777748	80.0
195.17354189320562	522.0
213.182003985553	217.0
339.324585331279	144.0
583.2722145988887	90.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012432
PEPMASS=595.566354
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C21_0_GD2_01_63593.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy heptadecanoic acid-C21:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCCCCCCCCCCC(OC(CCCCCCCCCCCCCC)CC(O)=O)=O
INCHI=InChI=1S/C38H74O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38(41)42-36(35-37(39)40)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H,39,40)
INCHIAUX=YWSJTPUGZAIHRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012432
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012432
SCANS=1473
149.1306932825951	2979.0
150.13395497939544	541.0
151.14709518698766	2613.0
152.14830344658643	242.0
153.12529030951833	1650.0
153.1626265769419	266.0
154.12877338977512	163.0
155.14062308729052	112.0
155.17757622064383	912.0
157.12226995823087	1031.0
157.15433781020377	153.0
158.12138319641855	77.0
159.13516037893922	86.0
163.1473047182592	1272.0
164.15080376056278	168.0
165.16171219011926	1305.0
166.16446300176815	266.0
167.14221773981893	1591.0
167.17489193480978	103.0
168.14544741106937	81.0
169.19450153508538	446.0
170.19890065925804	116.0
171.13725878821484	788.0
173.14631849704293	109.0
177.16468901286777	124.0
178.07414685993322	81.0
179.1779981248771	838.0
180.18276249650341	212.0
181.08312215061494	80.0
181.15723971369397	896.0
181.19348652790396	678.0
183.20729712247294	315.0
185.15186723096934	694.0
186.15492011898618	204.0
191.1781132329719	78.0
193.19334885606693	440.0
194.1976759686589	150.0
195.20857731988048	523.0
196.21016306588436	94.0
197.22405634971673	195.0
199.16707935202922	213.0
205.19358591536536	9402.0
206.196639570839	1587.0
207.20823776695232	385.0
213.18766373416952	135.0
213.21779922251596	163.0
219.20763985318496	184.0
221.22526461853934	439.0
222.2315365684017	105.0
223.09023920123914	106.0
223.20427666326552	11367.0
224.2075176102083	1861.0
225.2103711633887	127.0
229.21259954965785	114.0
235.2412160431162	255.0
236.2465269313151	73.0
237.1077640427191	75.0
237.21923701278547	108.0
239.23703728035036	77.0
241.21472657688602	6565.0
242.21757235303298	1058.0
243.23106363210206	171.0
247.24079587773838	82.0
265.24650114153013	131.0
277.14267298487084	75.0
277.28827126020104	4018.0
278.29119909912623	795.0
281.28526798370507	180.0
282.27815055285333	1566.0
283.2796172790967	250.0
293.282350550053	116.0
295.29849324717355	18098.0
296.3027016678928	4372.0
297.3051516099147	505.0
300.28920957426834	306.0
301.2839568515312	146.0
309.3261593219967	445.0
310.3105040727584	1423.0
311.3145362767802	387.0
313.30965407726825	3349.0
314.3147622009056	868.0
327.3365809273309	536.0
328.34617413293853	158.0
331.32002644487005	638.0
332.3200616479213	199.0
593.3967172199814	96.0
593.5877248699242	125.0
594.6034957587541	73.0
595.3080100129774	101.0
597.3004306397085	83.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012433
PEPMASS=717.600758
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C21_0_GD2_01_63593.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=cholic acid-C21:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CC12C(CCC2C(CCC(O)=O)C)C3C(O)CC4CC(OC(CCCCCCCCCCCCCCCCCCCC)=O)CCC4(C)C3CC1O
INCHI=InChI=1S/C45H80O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(50)51-35-28-29-44(3)34(30-35)31-39(46)43-37-26-25-36(33(2)24-27-41(48)49)45(37,4)40(47)32-38(43)44/h33-40,43,46-47H,5-32H2,1-4H3,(H,48,49)
INCHIAUX=OBVDHQULOOHPKB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012433
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012433
SCANS=1803
339.3247421864626	77.0
405.29566578692777	1628.0
406.3014395779265	373.0
477.39222719865575	251.0
491.4099145100838	191.0
505.42276013605516	249.0
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720.609924508993	106.0
721.4495306612026	103.0
721.5106345726064	141.0
721.6290165876233	772.0
722.6336852207205	192.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012434
PEPMASS=455.409743
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C22_0_GD3_01_63594.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy hexanoic acid-C22:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCCCCCCCCCCCC(OC(CCC)CC(O)=O)=O
INCHI=InChI=1S/C28H54O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28(31)32-26(23-4-2)25-27(29)30/h26H,3-25H2,1-2H3,(H,29,30)
INCHIAUX=OTLPIOURPWKAPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012434
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012434
SCANS=1642
149.1287475366765	93.0
163.07244229423108	86.0
179.1025809150735	78.0
187.1650237406313	84.0
195.09747870396419	84.0
237.1045261236293	96.0
455.222385440248	86.0
457.34928029670624	2287.0
458.3520747062498	321.0
459.3245350855874	129.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012435
PEPMASS=483.442132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C22_0_GD3_01_63594.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy octanoic acid-C22:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCCCCCCCCCCCC(OC(CCCCC)CC(O)=O)=O
INCHI=InChI=1S/C30H58O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-30(33)34-28(27-29(31)32)25-23-6-4-2/h28H,3-27H2,1-2H3,(H,31,32)
INCHIAUX=OSBPZCAYQCQLHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012435
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012435
SCANS=1745
149.1302770499429	168.0
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153.12911270333566	105.0
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206.19612191427993	77.0
219.20912293144906	247.0
223.2059089766013	84.0
237.10840799611643	208.0
237.22004404272855	224.0
247.24300970387213	169.0
255.2300622809231	106.0
481.2418971398404	94.0
487.3604209052778	2021.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012436
PEPMASS=731.614265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C22_0_GD3_01_63594.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=cholic acid-C22:0 [M+H]+
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SMILES=CC12C(CCC2C(CCC(O)=O)C)C3C(O)CC4CC(OC(CCCCCCCCCCCCCCCCCCCCC)=O)CCC4(C)C3CC1O
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INCHIAUX=NKJWTOLPPYIQJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
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SPECTRUMID=CCMSLIB00010012436
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012436
SCANS=2471
617.5552644450393	126.0
618.566120113749	99.0
729.4046905264255	99.0
729.6982151400871	76.0
731.6185463232626	1090.0
732.6262955577772	330.0
733.6337469493903	113.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012437
PEPMASS=595.568618
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=ESI-qTof
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SEQ=*..*
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ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
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SMILES=O=C(CCCCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCC(O)=O
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INCHIAUX=ZRQYSCLGTYEMAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012437
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012437
SCANS=1663
153.1254711902306	77.0
163.14809319589997	88.0
165.09197094355193	86.0
177.08694879851694	108.0
195.09905690164433	110.0
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219.2104527466515	119.0
237.21974638799568	111.0
254.24660321728675	116.0
272.2597645462874	92.0
295.1496039062886	78.0
309.16679447384917	83.0
311.2924734283691	103.0
312.32079018873236	124.0
323.1478200614618	100.0
323.33078847196714	227.0
324.3334663917692	127.0
340.35991186176057	84.0
593.3949079212593	93.0
597.2827520768358	103.0
597.5928971932607	87.0
599.4610351659016	79.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012438
PEPMASS=609.582079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C23_0_GD4_01_63595.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy palmitic acid-C23:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCCCCCCCCCCCCC(OC(CCCCCCCCCCCCC)CC(O)=O)=O
INCHI=InChI=1S/C39H76O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-39(42)43-37(36-38(40)41)34-32-30-28-26-24-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H,40,41)
INCHIAUX=RZULRMYSYDPDPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012438
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012438
SCANS=1908
179.0651956913019	92.0
205.19735450726054	122.0
223.20811615340992	109.0
281.10035165519884	78.0
295.15225902797675	130.0
309.31211471563006	80.0
606.4328730939421	183.0
607.4342438960856	188.0
609.3629007751782	217.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012439
PEPMASS=745.632472
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C23_0_GD4_01_63595.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=cholic acid-C23:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CC12C(CCC2C(CCC(O)=O)C)C3C(O)CC4CC(OC(CCCCCCCCCCCCCCCCCCCCCC)=O)CCC4(C)C3CC1O
INCHI=InChI=1S/C47H84O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-44(52)53-37-30-31-46(3)36(32-37)33-41(48)45-39-28-27-38(35(2)26-29-43(50)51)47(39,4)42(49)34-40(45)46/h35-42,45,48-49H,5-34H2,1-4H3,(H,50,51)
INCHIAUX=AFRFUBXURIJHOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012439
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012439
SCANS=2036
533.4526616655605	188.0
561.4865350607448	107.0
575.5036007350178	84.0
743.3907808659148	87.0
745.6335136449545	2039.0
746.63810628167	961.0
747.6426492987508	339.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012440
PEPMASS=299.221846
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C11_1_GD6_01_63492.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy hexanoic acid-C11:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(OC(CC(O)=O)CCC)CCCCCCCCC=C
INCHI=InChI=1S/C17H30O4/c1-3-5-6-7-8-9-10-11-13-17(20)21-15(12-4-2)14-16(18)19/h3,15H,1,4-14H2,2H3,(H,18,19)
INCHIAUX=CPGWDVBZHBGKGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012440
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012440
SCANS=751
149.13191438974118	1278.0
150.13553588403266	121.0
159.11466162692284	200.0
165.09338533613536	80.0
167.14077981009703	501.0
200.48459023772907	126.0
241.11157565338755	130.0
259.1215838960634	100.0
298.3496854605788	119.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012441
PEPMASS=327.252735
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C11_1_GD6_01_63492.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy octanoic acid-C11:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(OC(CC(O)=O)CCCCC)CCCCCCCCC=C
INCHI=InChI=1S/C19H34O4/c1-3-5-7-8-9-10-11-13-15-19(22)23-17(16-18(20)21)14-12-6-4-2/h3,17H,1,4-16H2,2H3,(H,20,21)
INCHIAUX=WPXUNLLFBPEWNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012441
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012441
SCANS=906
147.1135988294323	97.0
149.13211645404087	3545.0
150.13426494182156	343.0
151.13821518353032	96.0
167.1412519810576	1454.0
168.14358125367502	161.0
185.15325436649456	151.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012442
PEPMASS=341.267966
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C11_1_GD6_01_63492.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy nonanoic acid-C11:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(OC(CC(O)=O)CCCCCC)CCCCCCCCC=C
INCHI=InChI=1S/C20H36O4/c1-3-5-7-9-10-11-12-14-16-20(23)24-18(17-19(21)22)15-13-8-6-4-2/h3,18H,1,4-17H2,2H3,(H,21,22)
INCHIAUX=LEIRIVNBFGGSBZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012442
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012442
SCANS=986
149.1321314779406	4586.0
150.13560916765903	609.0
157.12156322435604	1172.0
158.12530838008803	167.0
163.14633427773	152.0
167.1432089940552	2257.0
168.14700665948456	225.0
181.15742021722014	84.0
183.06058353219478	95.0
185.15468311575233	130.0
341.1585391403981	153.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012443
PEPMASS=369.300367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C11_1_GD6_01_63492.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy undecanoic acid-C11:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(OC(CC(O)=O)CCCCCCCC)CCCCCCCCC=C
INCHI=InChI=1S/C22H40O4/c1-3-5-7-9-11-12-14-16-18-22(25)26-20(19-21(23)24)17-15-13-10-8-6-4-2/h3,20H,1,4-19H2,2H3,(H,23,24)
INCHIAUX=NQIULTKPYBMGSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012443
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012443
SCANS=456
147.1170322117241	176.0
149.09653723768687	139.0
149.13161033807185	6965.0
150.13522574923823	1038.0
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168.14602373339633	338.0
185.15381333689086	302.0
193.0811354471024	86.0
209.08094034265937	169.0
315.2660754992552	100.0
333.27450919319307	288.0
369.22006751353814	77.0
371.22863309980323	84.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012444
PEPMASS=383.315674
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=6dafdd0184ff44038da56e1f7b08b90e/esterification_C11_1_GD6_01_63492.mzXML
SEQ=*..*
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ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=3-hydroxy lauric acid-C11:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(OC(CC(O)=O)CCCCCCCCC)CCCCCCCCC=C
INCHI=InChI=1S/C23H42O4/c1-3-5-7-9-11-13-15-17-19-23(26)27-21(20-22(24)25)18-16-14-12-10-8-6-4-2/h3,21H,1,4-20H2,2H3,(H,24,25)
INCHIAUX=JBXVELNBSTVSHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
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SPECTRUMID=CCMSLIB00010012444
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012444
SCANS=1217
145.1011669316407	404.0
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369.2802136732919	807.0
381.1865348153816	80.0
383.2002375216192	76.0
385.28463207941047	232.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012445
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SOURCE_INSTRUMENT=ESI-qTof
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SEQ=*..*
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ORGANISM=ECG-ACYL-ESTERS-C4-C24-LIBRARY
NAME=2-hydroxy myristic acid-C11:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(OC(C(O)=O)CCCCCCCCCCCC)CCCCCCCCC=C
INCHI=InChI=1S/C25H46O4/c1-3-5-7-9-11-13-14-15-17-19-21-23(25(27)28)29-24(26)22-20-18-16-12-10-8-6-4-2/h4,23H,2-3,5-22H2,1H3,(H,27,28)
INCHIAUX=PXZQDEUIKSCYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010012445
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012445
SCANS=1433
149.1320326040187	2277.0
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153.12659138870055	1842.0
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410.2196067690887	109.0
413.2837202357743	210.0
413.3222171816861	495.0
414.3236325415499	116.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010012446
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SOURCE_INSTRUMENT=ESI-qTof
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SEQ=*..*
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SMILES=O=C(OCCCCCCCCCCCCCCC(O)=O)CCCCCCCCC=C
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INCHIAUX=BWPBYHVPFZIRRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
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SPECTRUMID=CCMSLIB00010012446
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012446
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012519
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END IONS

BEGIN IONS
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INCHIAUX=KVKQIRLNMZLHBM-UHFFFAOYSA-N
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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SOURCE_INSTRUMENT=ESI-qTof
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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SEQ=*..*
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INCHIAUX=WOQDAVNGYMSCOG-UHFFFAOYSA-N
PUBMED=N/A
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USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012620
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INCHIAUX=FBUQJIYNAXDJNX-UHFFFAOYSA-N
PUBMED=N/A
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INCHIAUX=DNGPHUOALRRAOK-UHFFFAOYSA-N
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BEGIN IONS
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INCHIAUX=CONBXAZHNVNKGY-UHFFFAOYSA-N
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END IONS

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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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713.5208190875308	203.0
715.6234380912738	100.0
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BEGIN IONS
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SCANS=1714
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BEGIN IONS
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SCANS=1831
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END IONS

BEGIN IONS
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SEQ=*..*
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INCHIAUX=NDMHNVDAYWTBOV-UHFFFAOYSA-N
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SPECTRUMID=CCMSLIB00010012760
USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012760
SCANS=1897
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537.4874605502973	1009.0
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538.4898774255746	395.0
539.5012869912473	99.0
END IONS

BEGIN IONS
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SEQ=*..*
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SCANS=1866
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END IONS

BEGIN IONS
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SMILES=O=C(OC(CCCCCC)CCCCCCCCCCC(O)=O)CCCCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C42H80O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-35-39-42(45)46-40(36-32-8-6-4-2)37-33-29-26-24-25-27-30-34-38-41(43)44/h13-14,40H,3-12,15-39H2,1-2H3,(H,43,44)
INCHIAUX=YDUIAQONQVZWQZ-UHFFFAOYSA-N
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END IONS

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INCHIAUX=WOHYLYLJDCGBPO-UHFFFAOYSA-N
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USI=mzspec:GNPS:ECG-ACYL-ESTERS-C4-C24-LIBRARY:accession:CCMSLIB00010012764
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END IONS