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MassBank Record: KO001038

8-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: KO001038
RECORD_TITLE: 8-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 H034

CH$NAME: 8-Hydroxyoctanoate
CH$NAME: 8-hydroxy-octanoic acid
CH$NAME: 8-hydroxy caprylic acid
CH$NAME: 8-Hydroxyoctanoic acid
CH$NAME: Octanoic acid, 8-hydroxy-
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H16O3
CH$EXACT_MASS: 160.10994
CH$SMILES: OCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C8H16O3/c9-7-5-3-1-2-4-6-8(10)11/h9H,1-7H2,(H,10,11)
CH$LINK: CAS 764-89-6
CH$LINK: NIKKAJI J129.296J
CH$LINK: PUBCHEM SID:10535208
CH$LINK: INCHIKEY KDMSVYIHKLZKET-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40227234

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$SPLASH: splash10-0a4i-0900000000-b66c18c9e4adf94c6903
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  45.100 19802.0 1
  59.200 59406.0 1
  74.600 14851.5 1
  83.200 113861.5 1
  85.000 59406.0 1
  86.900 44554.5 1
  92.700 19802.0 1
  95.000 9901.0 1
  96.800 39604.0 1
  99.000 29703.0 1
  105.100 29703.0 1
  111.300 1034654.5 5
  111.600 123762.5 1
  113.300 46905987.5 213
  115.200 386139.0 2
  122.900 2034655.5 9
  128.800 9901.0 1
  141.300 6465353.0 29
  156.900 4509905.5 21
  157.700 138614.0 1
  159.100 219574477.0 999
//

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