ACCESSION: MSBNK-GL_Sciences_Inc-GLS00153
RECORD_TITLE: 3-Hydroxy-3-Methylglutaric acid; EI-B; MS; 3 TMS; RT: 639.94 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$NAME: 3-Hydroxy-3-Methylglutaric acid
CH$NAME: 3-Hydroxy-3-Methylglutarate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H10O5
CH$EXACT_MASS: 162.05282
CH$SMILES: OC(=O)CC(C)(O)CC(O)=O
CH$IUPAC: InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
CH$LINK: CAS
503-49-1
CH$LINK: CHEBI
16831
CH$LINK: KEGG
C03761
CH$LINK: PUBCHEM 6518
CH$LINK: INCHIKEY
NPOAOTPXWNWTSH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID90198304
AC$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 1614
AC$CHROMATOGRAPHY: RETENTION_TIME 639.94
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-0002-0960000000-75a1f0bc3ffb60117676
PK$NUM_PEAK: 359
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//
