MassBank Record: KO001043



 2-Hydroxyoctanoic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001043
RECORD_TITLE: 2-Hydroxyoctanoic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID H035

CH$NAME: 2-Hydroxyoctanoate CH$NAME: 2-hydroxy caprylic acid CH$NAME: HOC CH$NAME: 2-Hydroxyoctanoic acid CH$NAME: 2-hydroxy-octanoic acid CH$COMPOUND_CLASS: N/A 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: NIKKAJI J94.836E CH$LINK: PUBCHEM SID:14709996
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 159 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-0900000000-647e329a4f1198a21c4e PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 44.800 128713.0 5 59.400 44554.5 2 73.300 19802.0 1 83.400 49505.0 2 87.300 59406.0 2 96.700 54455.5 2 111.200 396040.0 16 112.200 44554.5 2 113.300 24509925.5 999 141.300 1084159.5 44 156.900 351485.5 14 159.100 12039616.0 491 //