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MassBank Record: MT000051

2-Hydroxyoctanoic acid; LC-ESI-IT; MS2; m/z: 159.2; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MT000051
RECORD_TITLE: 2-Hydroxyoctanoic acid; LC-ESI-IT; MS2; m/z: 159.2; [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$NAME: 2-Hydroxyoctanoic acid
CH$NAME: 2-hydroxyoctanoate
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Hydroxy fatty acids
CH$FORMULA: C8H16O3
CH$EXACT_MASS: 160.10994
CH$SMILES: CCCCCCC(O)C(O)=O
CH$IUPAC: InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
CH$LINK: CAS 617-73-2
CH$LINK: HMDB HMDB02264
CH$LINK: LIPIDMAPS LMFA01050020
CH$LINK: INCHIKEY JKRDADVRIYVCCY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80862300

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$FOCUSED_ION: PRECURSOR_M/Z 159.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-03di-0900000000-733155aa6e95d717f4b5
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  111.2 0.1 1
  113.1 100.0 999
  114.2 6.9 69
  141.2 3.9 39
  142.2 0.3 3
  159.2 2.3 23
  160.2 0.2 2
//

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