ACCESSION: MSBNK-Osaka_Univ-OUF00479
RECORD_TITLE: L-Tryptophan; GC-EI-TOF; MS; n TMS; RT:851.644 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$NAME: L-Tryptophan
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₁H₁₂N₂O₂
CH$EXACT_MASS: 204.08988
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
CH$LINK: CAS 73-22-3
CH$LINK: CHEBI 16828
CH$LINK: CHEMSPIDER 6066
CH$LINK: KEGG C00078
CH$LINK: PUBCHEM CID:6305
CH$LINK: INCHIKEY QIVBCDIJIAJPQS-VIFPVBQESA-N
CH$LINK: COMPTOX DTXSID5021419

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$CHROMATOGRAPHY: RETENTION_INDEX 2217.104
AC$CHROMATOGRAPHY: RETENTION_TIME 851.644 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0udi-0290000000-34f7274f31a4cb321a0b
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  85 1 1
  86 7 7
  87 1 1
  93 1 1
  100 60 60
  101 33 33
  102 18 18
  103 13 13
  105 1 1
  115 8 8
  116 3 3
  117 10 10
  119 3 3
  128 5 5
  129 28 28
  130 36 36
  131 14 14
  132 26 26
  133 12 12
  134 4 4
  142 1 1
  143 3 3
  144 3 3
  145 14 14
  146 7 7
  147 52 52
  148 10 10
  149 2 2
  150 1 1
  152 1 1
  153 1 1
  156 5 5
  157 2 2
  158 6 6
  159 8 8
  160 7 7
  161 2 2
  163 2 2
  169 2 2
  170 8 8
  171 2 2
  172 9 9
  174 6 6
  181 1 1
  184 9 9
  185 3 3
  186 16 16
  187 7 7
  188 9 9
  190 13 13
  196 1 1
  199 5 5
  200 38 38
  201 10 10
  202 999 999
  203 214 214
  204 69 69
  205 9 9
  215 3 3
  218 48 48
  219 9 9
  220 3 3
  224 1 1
  230 7 7
  231 2 2
  249 1 1
  250 1 1
  255 1 1
  270 1 1
  275 1 1
  283 1 1
  285 1 1
  286 1 1
  291 83 83
  292 26 26
  293 10 10
  294 2 2
  302 3 3
  303 6 6
  304 4 4
  306 1 1
  308 2 2
  335 1 1
  338 1 1
  353 1 1
  365 1 1
  397 1 1
  398 1 1
  399 1 1
  405 1 1
  420 2 2
  433 1 1
  458 1 1
  475 1 1
  495 1 1
//