ACCESSION: MSBNK-RIKEN_ReSpect-PT202200
RECORD_TITLE: DL-beta-Hydroxybutyric 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$NAME: (+/-)-3-Hydroxybutanoic acid
CH$NAME: DL-beta-Hydroxybutyric acid
CH$NAME: 3-hydroxybutanoic acid
CH$NAME: DL-3-Hydroxybutyrate
CH$NAME: DL-3-Hydroxybutyric acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Butyric acid
CH$FORMULA: C₄H₈O₃
CH$EXACT_MASS: 104.105
CH$SMILES: CC(CC(=O)O)O
CH$IUPAC: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)
CH$LINK: CAS 300-85-6
CH$LINK: INCHIKEY WHBMMWSBFZVSSR-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$SPLASH: splash10-0zfr-4900000000-537084557f5986f16b31
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
59.0141 12.52 519
103.0395 24.12 999
//