ACCESSION: MSBNK-GL_Sciences_Inc-GLS00081
RECORD_TITLE: N-Acetyl-L-glutamine; EI-B; MS; n TMS; RT: 793.97 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$NAME: N-Acetyl-L-glutamine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C7H12N2O4
CH$EXACT_MASS: 188.07971
CH$SMILES: NC(=O)CCC(NC(C)=O)C(O)=O
CH$IUPAC: InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
CH$LINK: CAS
2490-97-3
CH$LINK: INCHIKEY
KSMRODHGGIIXDV-YFKPBYRVSA-N
CH$LINK: COMPTOX
DTXSID40956739
AC$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 1946
AC$CHROMATOGRAPHY: RETENTION_TIME 793.97
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE n TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-0aor-1930000000-3417e5b740846b106d28
PK$NUM_PEAK: 382
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