ACCESSION: MSBNK-RIKEN_ReSpect-PT100790
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: 2008.07.24
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 POSITIVE
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 105.05514

PK$SPLASH: splash10-0a4i-0900000000-1aadb4e9ee70b665d435
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
105.0126 0.9742 21
105.0551 46.44 999
//