ACCESSION: MSBNK-RIKEN_ReSpect-PT200790
RECORD_TITLE: Acetonic Acid, 2-Methyllactic acid, 2-Hydroxyisobutyric acid, 2-hydroxy-2-methylpropanoic acid, 2-Hydroxy-2-methylpropionic acid; 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$NAME: Acetonic Acid
CH$NAME: 2-Methyllactic acid
CH$NAME: 2-Hydroxyisobutyric acid
CH$NAME: 2-hydroxy-2-methylpropanoic acid
CH$NAME: 2-Hydroxy-2-methylpropionic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Acetonic acid
CH$FORMULA: C₄H₈O₃
CH$EXACT_MASS: 104.105
CH$SMILES: CC(C)(C(=O)O)O
CH$IUPAC: InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)
CH$LINK: CAS 594-61-6
CH$LINK: INCHIKEY BWLBGMIXKSTLSX-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 103.03954

PK$SPLASH: splash10-0udi-0900000000-591fd3d7ad484dd6f1ff
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57.0356 18.1 75
  85.0273 2.567 11
  103.0395 240.0 999
  103.2074 2.476 10
  103.293 2.527 11
  103.7494 2.921 12
  103.8393 2.58 11
//