ACCESSION: MSBNK-Metabolon-MT000076
RECORD_TITLE: Pelargonic acid; LC-ESI-IT; MS2; m/z: 157.2; [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$NAME: Pelargonic acid
CH$NAME: pelargonate (9:0)
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Straight chain fatty acids
CH$FORMULA: C₉H₁₈O₂
CH$EXACT_MASS: 158.13068
CH$SMILES: CCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
CH$LINK: CAS 112-05-0
CH$LINK: HMDB HMDB00847
CH$LINK: KEGG C01601
CH$LINK: LIPIDMAPS LMFA01010009
CH$LINK: INCHIKEY FBUKVWPVBMHYJY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3021641

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$FOCUSED_ION: PRECURSOR_M/Z 157.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0a4i-0900000000-b56762cc671f243abe6f
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  92.2 0.1 1
  95.2 0.2 2
  113.2 0.4 4
  139.2 3.2 32
  157.2 100.0 999
  158.2 23.2 232
//