MassBank Record: KO001238



 2-Isopropylmalic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001238
RECORD_TITLE: 2-Isopropylmalic 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 175 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014r-5900000000-1271c5f791e6935249c5 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 41.200 59406.0 1 45.100 227723.0 5 57.000 9901.0 1 59.000 3410894.5 76 69.000 1524754.0 34 70.900 3801984.0 85 78.900 19802.0 1 84.500 108911.0 2 85.300 33321815.5 742 87.200 321782.5 7 93.100 54455.5 1 113.100 16782195.0 373 115.100 44891134.0 999 128.900 381188.5 8 130.900 2094061.5 47 157.000 554456.0 12 175.300 440594.5 10 //