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MassBank Record: KO001132

2-Hydroxy-4-methylpentanoic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO001132
RECORD_TITLE: 2-Hydroxy-4-methylpentanoic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-00kr-9000000000-226ab1053ca4714d6bc1
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  35.200 34653.5 2
  45.000 470297.5 30
  58.100 69307.0 4
  59.100 143564.5 9
  69.000 10742585.0 692
  72.900 103960.5 7
  74.000 64356.5 4
  82.900 297030.0 19
  85.200 15500015.5 999
  95.100 39604.0 3
  101.100 19802.0 1
  113.100 272277.5 18
  128.700 103960.5 7
  131.100 430693.5 28
//

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