ACCESSION: MSBNK-RIKEN_ReSpect-PT206820
RECORD_TITLE: 3-Carboxy-3-hydroxy-4-methylpentanoate, 3-Carboxy-3-hydroxyisocaproate, 2-Hydroxy-2-isopropylsuccinic acid, 3-Hydroxy-4-methyl-3-carboxypentanoate, 2-Isopropylmalic acid , 2-Isopropylmalate, 3-Carboxy-3-hydroxy-isocaproate, (2S)-2-hydroxy-2-propan-2-ylbutanedioic acid, 2-Hydroxy-2-isopropylbutanedioate; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 3-Carboxy-3-hydroxy-4-methylpentanoate
CH$NAME: 3-Carboxy-3-hydroxyisocaproate
CH$NAME: 2-Hydroxy-2-isopropylsuccinic acid
CH$NAME: 3-Hydroxy-4-methyl-3-carboxypentanoate
CH$NAME: 2-Isopropylmalic acid
CH$NAME: 2-Isopropylmalate
CH$NAME: 3-Carboxy-3-hydroxy-isocaproate
CH$NAME: (2S)-2-hydroxy-2-propan-2-ylbutanedioic acid
CH$NAME: 2-Hydroxy-2-isopropylbutanedioate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Propylmalic acid
CH$FORMULA: C₇H₁₂O₅
CH$EXACT_MASS: 176.168
CH$SMILES: CC(C)C(CC(=O)O)(C(=O)O)O
CH$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: INCHIKEY BITYXLXUCSKTJS-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

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 492.0 999
  131.0718 42.6 86
  157.051 47.22 96
  175.0607 446.2 906
//