ACCESSION: MSBNK-Metabolon-MT000145
RECORD_TITLE: 1-Hexanoic acid; LC-ESI-IT; MS2; m/z: 115.2; [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$NAME: 1-Hexanoic acid
CH$NAME: caproate (6:0)
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Straight chain fatty acids
CH$FORMULA: C₆H₁₂O₂
CH$EXACT_MASS: 116.08373
CH$SMILES: CCCCCC(O)=O
CH$IUPAC: InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
CH$LINK: CAS 142-62-1
CH$LINK: HMDB HMDB00535
CH$LINK: KEGG C01585
CH$LINK: LIPIDMAPS LMFA01010006
CH$LINK: INCHIKEY FUZZWVXGSFPDMH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7021607

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$FOCUSED_ION: PRECURSOR_M/Z 115.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-01b9-6900000000-763e9a8e0f15e13fae3c
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  58.1 0.6 6
  59.2 0.8 8
  71.1 63.1 630
  71.7 0.3 3
  72.2 0.6 6
  82.3 0.4 4
  83.1 0.3 3
  85.1 1.5 15
  86.2 0.8 8
  87.2 1.5 15
  88.2 1.3 13
  96.3 0.3 3
  97.2 3.0 30
  98.1 0.9 9
  100.4 0.6 6
  101.3 0.4 4
  115.2 100.0 999
  116.2 2.8 28
//