ACCESSION: MSBNK-Metabolon-MT000029
RECORD_TITLE: Oleic acid; LC-ESI-IT; MS2; m/z: 281.3; [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$NAME: Oleic acid
CH$NAME: oleate (18:1(n-9))
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Unsaturated fatty acids
CH$FORMULA: C₁₈H₃₄O₂
CH$EXACT_MASS: 282.25588
CH$SMILES: CCCCCCCCC=CCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
CH$LINK: CAS 112-80-1
CH$LINK: HMDB HMDB00207
CH$LINK: KEGG C00712
CH$LINK: LIPIDMAPS LMFA01030002
CH$LINK: INCHIKEY ZQPPMHVWECSIRJ-KTKRTIGZSA-N
CH$LINK: COMPTOX DTXSID1025809

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$FOCUSED_ION: PRECURSOR_M/Z 281.3
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-001i-0090000000-ce1372cb3b5e84122349
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  263.3 53.3 532
  264.3 8.5 85
  281.3 100.0 999
  282.3 27.0 270
//