ACCESSION: MSBNK-Metabolon-MT000059
RECORD_TITLE: Heptanoic acid; LC-ESI-IT; MS2; m/z: 129.2; [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$NAME: Heptanoic acid
CH$NAME: heptanoate
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Straight chain fatty acids
CH$FORMULA: C₇H₁₄O₂
CH$EXACT_MASS: 130.09938
CH$SMILES: CCCCCCC(O)=O
CH$IUPAC: InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
CH$LINK: CAS 111-14-8
CH$LINK: HMDB HMDB00666
CH$LINK: LIPIDMAPS LMFA01010007
CH$LINK: INCHIKEY MNWFXJYAOYHMED-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2021600

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$FOCUSED_ION: PRECURSOR_M/Z 129.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-004i-0900000000-7eff9c485d9469e2f1d3
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  59.2 0.3 3
  71.1 0.1 1
  74.2 0.1 1
  75.2 0.1 1
  83.2 0.2 2
  84.1 0.1 1
  85.1 0.9 9
  86.2 0.2 2
  88.3 0.1 1
  100.2 0.2 2
  101.2 0.3 3
  111.2 0.4 4
  129.2 100.0 999
  130.2 2.9 29
//