ACCESSION: MSBNK-Metabolon-MT000140
RECORD_TITLE: Octanoic acid; LC-ESI-IT; MS2; m/z: 143.2; [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$NAME: Octanoic acid
CH$NAME: caprylate (8:0)
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Straight chain fatty acids
CH$FORMULA: C₈H₁₆O₂
CH$EXACT_MASS: 144.11503
CH$SMILES: CCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
CH$LINK: CAS 124-07-2
CH$LINK: HMDB HMDB00482
CH$LINK: KEGG C06423
CH$LINK: LIPIDMAPS LMFA01010008
CH$LINK: INCHIKEY WWZKQHOCKIZLMA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3021645

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$FOCUSED_ION: PRECURSOR_M/Z 143.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0006-0900000000-ca22ecd0b25fa371fc73
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  125.2 0.4 4
  143.1 100.0 999
  144.2 11.1 111
//