ACCESSION: MSBNK-Keio_Univ-KO001239
RECORD_TITLE: 2-Isopropylmalic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-000i-9200000000-ec49bd5a6f8683bd99a3
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  41.000 297030.0 29
  43.400 24752.5 2
  44.900 128713.0 13
  57.100 69307.0 7
  59.000 1945546.5 192
  69.200 410891.5 41
  71.100 608911.5 60
  79.300 44554.5 4
  83.400 84158.5 8
  85.200 10099020.0 999
  87.100 198020.0 20
  113.100 1039605.0 103
  114.900 2074259.5 205
  130.700 44554.5 4
//