MassBank Record: KO001044



 2-Hydroxyoctanoic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001044
RECORD_TITLE: 2-Hydroxyoctanoic acid; LC-ESI-QQ; MS2; CE:30 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 159 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-0900000000-8460ae7eec787bc657b1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 45.000 178218.0 39 54.900 148515.0 32 58.400 29703.0 6 72.700 29703.0 6 74.000 44554.5 10 79.600 19802.0 4 83.900 49505.0 11 84.300 34653.5 8 85.100 84158.5 18 109.100 84158.5 18 111.300 678218.5 147 113.100 4599014.5 999 140.900 94059.5 20 159.100 118812.0 26 //