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MassBank Record: KO001130

2-Hydroxy-4-methylpentanoic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

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

ACCESSION: KO001130
RECORD_TITLE: 2-Hydroxy-4-methylpentanoic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-001i-0900000000-74d5e5f39ea37f777aca
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  36.600 14851.5 1
  59.300 485149.0 1
  69.100 44554.5 1
  71.100 94059.5 1
  85.200 8336642.0 23
  98.900 331683.5 1
  100.800 282178.5 1
  113.100 430693.5 1
  129.200 316832.0 1
  130.400 8074265.5 22
  131.000 368312249.5 999
  148.700 14851.5 1
//

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