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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)

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$LINK: PUBCHEM SID:14709996
CH$LINK: INCHIKEY JKRDADVRIYVCCY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80862300

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
//

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