ACCESSION: MSBNK-GL_Sciences_Inc-GLS00148
RECORD_TITLE: HydroxyButyric acid; EI-B; MS; 2 TMS; RT: 374.70 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: GLS
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$NAME: HydroxyButyric acid
CH$NAME: HydroxyButyrate
CH$NAME: 3-HydroxyButyrate
CH$NAME: 3-HydroxyButyric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₈O₃
CH$EXACT_MASS: 104.04734
CH$SMILES: C[C@H](CC(=O)O)O
CH$IUPAC: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
CH$LINK: CAS 625-72-9
CH$LINK: CHEBI 17066
CH$LINK: KEGG C01089
CH$LINK: PUBCHEM CID:92135
CH$LINK: INCHIKEY WHBMMWSBFZVSSR-GSVOUGTGSA-N
CH$LINK: COMPTOX DTXSID3041829

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$CHROMATOGRAPHY: RETENTION_INDEX 1165
AC$CHROMATOGRAPHY: RETENTION_TIME 374.70
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution

PK$SPLASH: splash10-0002-0900000000-7410b547b9d02c6326c7
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//