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) \n

ACCESSION: MT000051
RECORD_TITLE: 2-Hydroxyoctanoic acid; LC-ESI-IT; MS2; m/z: 159.2; [M-H]-
DATE: 2016.01.19 (2009.08.07, 2012.10.30)
AUTHORS: Evans A MMetabolon Inc., Mitchell MMetabolon Inc., DeHaven C DMetabolon Inc., Barrett TMetabolon Inc., Milgram EMetabolon Inc., 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$LINK: INCHIKEY JKRDADVRIYVCCY-UHFFFAOYSA-N
AC$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 //