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MassBank Record: KO001042

2-Hydroxyoctanoic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

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

ACCESSION: KO001042
RECORD_TITLE: 2-Hydroxyoctanoic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 159
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0900000000-bcfd295851c0251e17a5
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  76.900 9901.0 1
  98.700 59406.0 1
  113.100 1212872.5 18
  114.900 29703.0 1
  128.700 9901.0 1
  140.800 24752.5 1
  159.000 68559474.5 999
//

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