MassBank Record: MT000108

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Eicosenoic acid; LC-ESI-IT; MS2; m/z: 309.4; [M-H]-

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

ACCESSION: MT000108
RECORD_TITLE: Eicosenoic acid; LC-ESI-IT; MS2; m/z: 309.4; [M-H]-
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$NAME: Eicosenoic acid
CH$NAME: eicosenoate
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Unsaturated fatty acids
CH$FORMULA: C20H38O2
CH$EXACT_MASS: 310.28717999999997800841811113059520721435546875
CH$SMILES: CCCCCCCCC=CCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9+
CH$LINK: CAS 26764-41-0
CH$LINK: INCHIKEY BITHHVVYSMSWAG-MDZDMXLPSA-N
CH$LINK: LIPIDMAPS LMFA01030086

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$FOCUSED_ION: PRECURSOR_M/Z 309.4
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0a4l-0179000000-df59f11b6b42a8cc5a30
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  95.1 2.8 28
  97.1 5.1 51
  97.5 0.3 3
  111.0 0.2 2
  125.2 1.7 17
  148.8 3.1 31
  152.2 2.3 23
  155.3 0.3 3
  169.4 5.2 52
  170.4 0.2 2
  183.2 3.3 33
  183.6 0.4 4
  188.9 0.2 2
  193.2 0.3 3
  196.3 0.3 3
  197.1 5.0 50
  235.4 0.5 5
  241.3 1.6 16
  248.3 0.7 7
  253.6 0.3 3
  263.4 2.3 23
  264.7 0.3 3
  266.4 0.4 4
  273.2 2.3 23
  273.6 5.0 50
  274.2 5.0 50
  280.9 1.0 10
  281.6 0.7 7
  289.3 4.5 45
  290.1 7.0 70
  290.5 10.0 100
  291.3 50.0 500
  292.4 5.0 50
  309.4 100.0 999
  310.5 15.0 150
//