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MassBank Record: KO001236

2-Isopropylmalic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001236
RECORD_TITLE: 2-Isopropylmalic acid; LC-ESI-QQ; MS2; CE:10 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
CH$LINK: INCHIKEY BITYXLXUCSKTJS-UHFFFAOYSA-N

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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 175
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0900000000-f20b5e088dacb85deb33
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  44.600 29703.0 1
  58.900 103960.5 1
  85.200 1237625.0 2
  87.000 44554.5 1
  93.000 430693.5 1
  97.000 39604.0 1
  98.700 19802.0 1
  113.200 2277230.0 4
  115.400 10504961.0 21
  117.300 34653.5 1
  128.800 2415844.0 5
  131.100 727723.5 1
  139.000 34653.5 1
  157.300 2014853.5 4
  175.200 510139124.0 999
//

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