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MassBank Record: KO001131

2-Hydroxy-4-methylpentanoic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO001131
RECORD_TITLE: 2-Hydroxy-4-methylpentanoic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0019-9500000000-7c7c7dc2d6548a20789d
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  35.000 168317.0 2
  44.800 935644.5 11
  59.300 232673.5 3
  69.100 2282180.5 26
  71.300 69307.0 1
  73.200 153465.5 2
  74.400 39604.0 1
  83.200 84158.5 1
  85.200 88539692.5 999
  92.800 14851.5 1
  95.000 163366.5 2
  98.700 79208.0 1
  99.000 59406.0 1
  101.000 143564.5 2
  103.000 19802.0 1
  113.100 2678220.5 30
  128.800 1252476.5 14
  131.000 47574305.0 537
//

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