ACCESSION: MSBNK-Keio_Univ-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
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 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
//