ACCESSION: MSBNK-Keio_Univ-KO001045
RECORD_TITLE: 2-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 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 40 V

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

PK$SPLASH: splash10-03di-5900000000-20ecc3e0ff5e821384c2
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  45.300 49505.0 333
  55.100 79208.0 533
  58.900 9901.0 67
  84.800 49505.0 333
  109.100 44554.5 300
  111.200 123762.5 833
  113.300 148515.0 999
//