MassBank Record: MSBNK-Metabolon-MT000148
ACCESSION: MSBNK-Metabolon-MT000148
RECORD_TITLE: 1-Linoleoylglycerol; LC-ESI-IT; MS2; m/z: 279.2; [M-C3H7O2]-
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.
CH$NAME: 1-Linoleoylglycerol
CH$COMPOUND_CLASS: Natural Product; Glycerolipids; Monoradylglycerols; Monoacylglycerols
CH$FORMULA: C21H38O4
CH$EXACT_MASS: 354.27701
CH$SMILES: CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)CO
CH$IUPAC: InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-
CH$LINK: CAS
2277-28-3
CH$LINK: LIPIDMAPS
LMGL01010006
CH$LINK: INCHIKEY
WECGLUPZRHILCT-HZJYTTRNSA-N
AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 279.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M-C3H7O2]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-03di-0090000000-b536d0149ce14e2d2f40
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
83.3 0.6 6
95.2 0.8 8
96.1 0.3 3
97.3 0.6 6
107.2 0.9 9
109.0 0.5 5
111.0 0.5 5
121.0 1.0 10
123.2 1.7 17
137.0 0.4 4
138.3 0.5 5
141.1 0.6 6
147.1 0.4 4
154.7 0.4 4
195.3 0.5 5
197.1 0.4 4
205.2 0.9 9
206.5 1.3 13
207.2 0.8 8
219.2 0.5 5
226.3 0.5 5
233.1 0.4 4
243.3 3.4 34
244.3 1.1 11
245.5 0.3 3
259.3 7.3 73
261.2 100.0 999
262.3 17.8 178
265.3 0.6 6
279.3 2.8 28
280.3 1.2 12
//
system version 2.2.7-hotfix1