ACCESSION: MSBNK-RIKEN-PR100745
RECORD_TITLE: 2-Isopropylmalic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 2-Isopropylmalic acid
CH$NAME: 2-Isopropylmalate
CH$NAME: 2-Hydroxy-2-isopropylsuccinic acid
CH$NAME: 3-Carboxy-3-hydroxy-4-methylpentanoate
CH$NAME: 3-Carboxy-3-hydroxy-isocaproate
CH$NAME: 3-Carboxy-3-hydroxyisocaproate
CH$NAME: 2-Hydroxy-2-isopropylbutanedioate
CH$NAME: 3-Hydroxy-4-methyl-3-carboxypentanoate
CH$COMPOUND_CLASS: Carboxylic acids
CH$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: CAS 3237-44-3
CH$LINK: CHEMSPIDER 4444155
CH$LINK: KEGG C02504
CH$LINK: KNAPSACK C00019690
CH$LINK: PUBCHEM CID:5280523
CH$LINK: INCHIKEY BITYXLXUCSKTJS-UHFFFAOYSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 175.06067
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-016r-1900000000-ab3bc6c5a0be79e943a6
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  85.0663 212.2 431
  113.0605 194.7 395
  115.0399 492 999
  131.0718 42.6 86
  157.0510 47.22 96
  175.0607 446.2 906
//