ACCESSION: MSBNK-Keio_Univ-KO001040
RECORD_TITLE: 8-Hydroxyoctanoic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-03di-5900000000-a2e7d7a69338290d6674
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  41.000 44554.5 96
  42.900 34653.5 74
  44.700 54455.5 117
  55.000 183168.5 393
  59.200 34653.5 74
  81.000 49505.0 106
  83.400 89109.0 191
  85.400 59406.0 128
  108.800 84158.5 181
  111.200 301980.5 648
  113.400 465347.0 999
  156.900 9901.0 21
  158.700 29703.0 64
//