ACCESSION: MSBNK-GL_Sciences_Inc-GLS00005
RECORD_TITLE: beta-Cyano-L-Alanine; EI-B; MS; n TMS; RT: 512.64 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$NAME: beta-Cyano-L-Alanine
CH$NAME: b-Cyano-L-Alanine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₆N₂O₂
CH$EXACT_MASS: 114.04293
CH$SMILES: N#CC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1
CH$LINK: CAS 6232-19-5
CH$LINK: CHEBI 16934
CH$LINK: KEGG C02512
CH$LINK: PUBCHEM 5522
CH$LINK: INCHIKEY BXRLWGXPSRYJDZ-VKHMYHEASA-N
CH$LINK: COMPTOX DTXSID90977873

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$CHROMATOGRAPHY: RETENTION_INDEX 1381
AC$CHROMATOGRAPHY: RETENTION_TIME 512.64
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0006-0910000000-76fcf98a116d8f5fb3a3
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//