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MassBank Record: MT000148

1-Linoleoylglycerol; LC-ESI-IT; MS2; m/z: 279.2; [M-C3H7O2]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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