MassBank Record: KO001131

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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: COMPTOX DTXSID10331458
CH$LINK: INCHIKEY LVRFTAZAXQPQHI-RXMQYKEDSA-N
CH$LINK: KEGG C03264
CH$LINK: NIKKAJI J84.593K
CH$LINK: PUBCHEM SID:6128

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.
  35.0 168317.0 2.0
  44.8 935644.0 11.0
  59.3 232674.0 3.0
  69.1 2282180.0 26.0
  71.3 69307.0 1.0
  73.2 153466.0 2.0
  74.4 39604.0 1.0
  83.2 84158.5 1.0
  85.2 8.8539696E7 999.0
  92.8 14851.5 1.0
  95.0 163366.0 2.0
  98.7 79208.0 1.0
  99.0 59406.0 1.0
  101.0 143564.0 2.0
  103.0 19802.0 1.0
  113.1 2678220.0 30.0
  128.8 1252480.0 14.0
  131.0 4.75743E7 537.0
//