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MassBank Record: KO001133

2-Hydroxy-4-methylpentanoic 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: KO001133
RECORD_TITLE: 2-Hydroxy-4-methylpentanoic 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 H091

CH$NAME: 2-Hydroxy-4-methylpentanoate
CH$NAME: D-2-Hydroxyisocaproate
CH$NAME: 2-Hydroxy-4-methylpentanoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H12O3
CH$EXACT_MASS: 132.07864
CH$SMILES: CC(C)CC(O)C(O)=O
CH$IUPAC: InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1
CH$LINK: CAS 20312-37-2
CH$LINK: KEGG C03264
CH$LINK: NIKKAJI J84.593K
CH$LINK: PUBCHEM SID:6128
CH$LINK: INCHIKEY LVRFTAZAXQPQHI-RXMQYKEDSA-N
CH$LINK: COMPTOX DTXSID10331458

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$SPLASH: splash10-014i-9000000000-027f1c6ebbf703c13661
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  44.800 74257.5 15
  51.000 64356.5 13
  58.800 14851.5 3
  67.000 153465.5 32
  68.000 29703.0 6
  69.100 4856440.5 999
  72.800 34653.5 7
  73.800 14851.5 3
  83.100 163366.5 34
  85.100 732674.0 151
//

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