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) \n

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
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 //