MassBank Record: KO001050

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2-Hydroxyhexanoic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO001050
RECORD_TITLE: 2-Hydroxyhexanoic 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 H036

CH$NAME: 2-Hydroxyhexanoate
CH$NAME: 2-Hydroxyhexanoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H12O3
CH$EXACT_MASS: 132.07864000000000714862835593521595001220703125
CH$SMILES: CCCCC(O)C(O)=O
CH$IUPAC: InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
CH$LINK: CAS 6064-63-7
CH$LINK: INCHIKEY NYHNVHGFPZAZGA-UHFFFAOYSA-N
CH$LINK: NIKKAJI J227.277F
CH$LINK: PUBCHEM SID:12087611

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$FOCUSED_ION: PRECURSOR_M/Z 131
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001r-9000000000-3c2f2415c8308cc882bf
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  45.300 133663.5 164
  53.500 24752.5 30
  55.200 247525.0 305
  56.800 39604.0 49
  72.700 44554.5 55
  81.100 267327.0 329
  83.100 811882.0 999
  85.200 603961.0 743
  100.200 74257.5 91
  100.800 34653.5 43
//