ACCESSION: MSBNK-RIKEN-PR100550
RECORD_TITLE: DL-beta-Hydroxybutyric acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: DL-beta-Hydroxybutyric acid
CH$NAME: DL-3-Hydroxybutyrate
CH$NAME: DL-3-Hydroxybutyric acid
CH$NAME: (+/-)-3-Hydroxybutanoic acid
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C₄H₈O₃
CH$EXACT_MASS: 104.04734
CH$SMILES: CC(O)CC(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$LINK: CHEMSPIDER 428
CH$LINK: KEGG C01089
CH$LINK: LIPIDBANK DFA0271
CH$LINK: LIPIDMAPS LMFA01050005
CH$LINK: PUBCHEM CID:441
CH$LINK: INCHIKEY WHBMMWSBFZVSSR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60859511

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 103.03954
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

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
//