ACCESSION: MSBNK-Keio_Univ-KO001237
RECORD_TITLE: 2-Isopropylmalic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-016r-1900000000-b46eb91243221f7bc64d
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  44.900 69307.0 1
  58.000 14851.5 1
  59.000 1613863.0 11
  68.900 727723.5 5
  70.900 1460397.5 10
  85.100 41802022.0 297
  86.900 148515.0 1
  93.100 222772.5 2
  97.200 14851.5 1
  112.300 69307.0 1
  113.000 49356485.0 351
  115.100 140599150.5 999
  124.300 19802.0 1
  128.800 6990106.0 50
  131.000 13316845.0 95
  133.200 74257.5 1
  141.800 19802.0 1
  155.200 14851.5 1
  157.200 14198034.0 101
  175.000 70529773.5 501
//