MassBank Record: KO001240



 2-Isopropylmalic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001240
RECORD_TITLE: 2-Isopropylmalic acid; LC-ESI-QQ; MS2; CE:50 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 I048

CH$NAME: 2-Isopropylmalate CH$NAME: 2-Hydroxy-2-isopropylbutanedioate CH$NAME: 3-Hydroxy-4-methyl-3-carboxypentanoate CH$NAME: 2-Isopropylmalic acid CH$NAME: 3-Carboxy-3-hydroxy-4-methylpentanoate CH$NAME: (2S)-2-Isopropylmalate CH$NAME: 3-Carboxy-3-hydroxyisocaproate CH$NAME: 3-Carboxy-3-hydroxy-isocaproate CH$COMPOUND_CLASS: N/A CH$FORMULA: C7H12O5 CH$EXACT_MASS: 176.06847 CH$SMILES: OC(=O)CC(O)(C(C)C)C(O)=O CH$IUPAC: InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) CH$LINK: CHEBI 28635 CH$LINK: KEGG C02504 CH$LINK: PUBCHEM SID:5516
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 175 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-9000000000-2085bcefb34e3e881d3d PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 41.300 519802.5 360 45.300 64356.5 45 57.100 44554.5 31 59.000 599010.5 415 69.100 123762.5 86 83.200 39604.0 27 85.300 1440595.5 999 112.900 24752.5 17 114.900 54455.5 38 //