ACCESSION: MSBNK-GL_Sciences_Inc-GLS00025
RECORD_TITLE: 2-Oxobutyric acid; EI-B; MS; n TMS; RT: 472.99 s
DATE: 2016.01.19 (Created 2012.08.03, modified 2013.07.31)
AUTHORS: Miyagawa H, Akimoto S, Yamasaki K, GL Sciences Inc.
LICENSE: CC BY-SA
COPYRIGHT: GL Sciences Inc.
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide(MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.
CH$NAME: 2-Oxobutyric acid
CH$NAME: 2-Oxobutyrate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H6O3
CH$EXACT_MASS: 102.03169
CH$SMILES: CCC(=O)C(O)=O
CH$IUPAC: InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
CH$LINK: CAS
600-18-0
CH$LINK: CHEBI
30831
CH$LINK: KEGG
C00109
CH$LINK: PUBCHEM 3409
CH$LINK: INCHIKEY
TYEYBOSBBBHJIV-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9060524
AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: GAS_PRESSURE 75 kPa
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME InertCap 5MS/NP 0.25 mmI.D. x 30 m, df=0.25 um
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C(2 min)-15 C/min - 330C
AC$CHROMATOGRAPHY: RETENTION_INDEX 1315
AC$CHROMATOGRAPHY: RETENTION_TIME 472.99
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE n TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-014i-0920000000-406fe70e72dbd9c3f274
PK$NUM_PEAK: 377
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