MassBank Record: OUF00498

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beta-Cyano-L-alanine; GC-EI-TOF; MS; n TMS; RT:482.600 sec

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: OUF00498
RECORD_TITLE: beta-Cyano-L-alanine; GC-EI-TOF; MS; n TMS; RT:482.600 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
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$EXACT_MASS: 114.0429299999999983583620632998645305633544921875
CH$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: CHEMSPIDER 388802
CH$LINK: COMPTOX DTXSID90977873
CH$LINK: INCHIKEY BXRLWGXPSRYJDZ-VKHMYHEASA-N
CH$LINK: KEGG C02512
CH$LINK: PUBCHEM 439742 6971253

AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1367.338
AC$CHROMATOGRAPHY: RETENTION_TIME 482.600 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0006-0900000000-87a768329cbe7349b129
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  85 10 10
  86 30 30
  87 12 12
  88 5 5
  89 5 5
  92 2 2
  93 2 2
  95 3 3
  96 2 2
  97 3 3
  98 75 75
  99 15 15
  100 104 104
  101 16 16
  102 13 13
  103 66 66
  104 6 6
  105 6 6
  106 1 1
  110 1 1
  111 11 11
  112 3 3
  113 4 4
  114 23 23
  115 22 22
  116 10 10
  117 16 16
  118 3 3
  119 3 3
  125 9 9
  126 5 5
  127 2 2
  128 2 2
  129 2 2
  130 76 76
  131 32 32
  132 19 19
  133 18 18
  134 3 3
  135 1 1
  139 1 1
  140 5 5
  141 999 999
  142 124 124
  143 43 43
  144 9 9
  145 1 1
  146 2 2
  147 302 302
  148 48 48
  149 24 24
  150 2 2
  153 7 7
  154 3 3
  156 1 1
  158 4 4
  159 1 1
  160 3 3
  172 3 3
  173 1 1
  174 3 3
  175 1 1
  190 1 1
  199 1 1
  202 52 52
  203 13 13
  204 5 5
  205 1 1
  215 36 36
  216 9 9
  217 4 4
  218 12 12
  219 2 2
  220 1 1
  243 22 22
  244 5 5
  245 2 2
//