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MassBank Record: MSBNK-Keio_Univ-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)

ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM SID:14709996
CH$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 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
//

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