ACCESSION: MSBNK-RIKEN_ReSpect-PT209450
RECORD_TITLE: HMG, Lipoglutaren, alpha-Keto-beta-oxy-beta-methylvalerate, HMGA, 3-hydroxy-3-methylpentanedioic acid, Meglutol, beta-Hydroxy-beta-methylglutaric acid, Medroglutaric acid, 3-Hydroxy-3-methylglutarate, 3-Hydroxy-3-methylglutaric Acid, 3-Hydroxy-3-methylpentanedioic acid, Dicrotalic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.29
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$NAME: HMG
CH$NAME: Lipoglutaren
CH$NAME: alpha-Keto-beta-oxy-beta-methylvalerate
CH$NAME: HMGA
CH$NAME: 3-hydroxy-3-methylpentanedioic acid
CH$NAME: Meglutol
CH$NAME: beta-Hydroxy-beta-methylglutaric acid
CH$NAME: Medroglutaric acid
CH$NAME: 3-Hydroxy-3-methylglutarate
CH$NAME: 3-Hydroxy-3-methylglutaric Acid
CH$NAME: 3-Hydroxy-3-methylpentanedioic acid
CH$NAME: Dicrotalic acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Glutamic acid
CH$FORMULA: C₆H₁₀O₅
CH$EXACT_MASS: 162.141
CH$SMILES: CC(CC(=O)O)(CC(=O)O)O
CH$IUPAC: InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
CH$LINK: CAS 503-49-1
CH$LINK: INCHIKEY NPOAOTPXWNWTSH-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 161.04502

PK$SPLASH: splash10-03dj-5900000000-d9ffa79e6b62296f2626
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57.036 38.47 189
  99.045 203.2 999
  101.0238 57.91 285
  143.8891 33.9 167
  160.8419 139.8 687
  160.8917 76.26 375
  161.045 124.3 611
//