ACCESSION: MSBNK-Metabolon-MT000001
RECORD_TITLE: 2-Linoleoyl-glycerol; LC-ESI-IT; MS2; m/z: 279.3; [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$NAME: 2-Linoleoyl-glycerol
CH$COMPOUND_CLASS: Natural Product; Glycerolipids; Monoradylglycerols; Monoacylglycerols
CH$FORMULA: C₂₁H₃₈O₄
CH$EXACT_MASS: 354.27701
CH$SMILES: CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)CO
CH$IUPAC: InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-
CH$LINK: CAS 3443-82-1
CH$LINK: INCHIKEY IEPGNWMPIFDNSD-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$FOCUSED_ION: PRECURSOR_M/Z 279.3
MS$FOCUSED_ION: PRECURSOR_TYPE [M-C3H7O2]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-03di-0090000000-b1da1ccfad8e0c35cb2a
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  97.1 0.2 2
  121.0 2.5 25
  123.2 1.6 16
  132.2 0.1 1
  141.3 0.1 1
  151.0 3.6 36
  169.2 0.1 1
  182.3 0.1 1
  183.2 1.0 10
  184.2 0.1 1
  195.4 3.3 33
  205.3 0.1 1
  206.5 0.3 3
  209.1 4.4 44
  219.1 2.1 21
  223.1 1.7 17
  233.3 2.2 22
  234.7 0.1 1
  235.1 0.1 1
  243.3 2.5 25
  249.5 0.1 1
  259.3 6.7 67
  260.2 1.2 12
  261.2 100.0 999
  262.3 20.1 201
  279.3 2.3 23
  280.4 0.9 9
//