ACCESSION: MSBNK-Osaka_Univ-OUF01018
RECORD_TITLE: L-Tryptophan; GC-EI-QQ; MS; 2 TBDMS; RT:1004.1 sec
DATE: 2016.01.19 (Created 2013.05.09)
AUTHORS: Dempo Y, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COPYRIGHT: Funkusaki Lab. in Osaka Univ.
COMMENT: The chemical compound was chemically modified with tert-butyldimethylsilyl-choloride (TBMSC) 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$LINK: KEGG C00078
CH$LINK: KNAPSACK C00001396
CH$LINK: NIKKAJI J9.181B
CH$LINK: PUBCHEM CID:6305
CH$LINK: INCHIKEY QIVBCDIJIAJPQS-VIFPVBQESA-N
CH$LINK: COMPTOX DTXSID5021419

AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7908A series GC system, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-QQ
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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-600
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: FLOW_RATE HELIUM 1 ml/min
AC$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 2686.869
AC$CHROMATOGRAPHY: RETENTION_TIME 1004.1 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C23H40N2O2Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 432.26283
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TBDMS
MS$DATA_PROCESSING: WHOLE MassHunter (Agilent)

PK$SPLASH: splash10-0udi-3729000000-86129db57aaf1a245f93
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  55 1 1
  56 2 2
  57 9 9
  58 5 5
  59 20 20
  60 3 3
  61 2 2
  73 492 492
  74 46 46
  75 49 49
  76 5 5
  77 14 14
  78 1 1
  83 1 1
  84 2 2
  85 6 6
  86 6 6
  87 11 11
  88 12 12
  89 3 3
  90 2 2
  98 1 1
  99 8 8
  100 7 7
  101 3 3
  102 11 11
  103 29 29
  104 4 4
  105 2 2
  112 1 1
  113 2 2
  115 73 73
  116 13 13
  117 18 18
  118 16 16
  119 6 6
  120 1 1
  126 1 1
  128 17 17
  130 501 501
  131 81 81
  132 149 149
  133 62 62
  134 14 14
  135 6 6
  140 1 1
  142 35 35
  143 14 14
  144 9 9
  145 8 8
  146 28 28
  147 179 179
  148 47 47
  149 20 20
  150 3 3
  151 1 1
  154 2 2
  155 2 2
  156 9 9
  157 5 5
  158 8 8
  160 57 57
  161 12 12
  162 9 9
  163 2 2
  169 10 10
  170 9 9
  171 8 8
  172 8 8
  173 9 9
  174 22 22
  175 8 8
  176 3 3
  184 8 8
  185 4 4
  186 9 9
  187 7 7
  188 21 21
  189 22 22
  190 6 6
  191 2 2
  199 9 9
  200 5 5
  201 13 13
  202 16 16
  203 4 4
  204 3 3
  207 2 2
  214 12 12
  215 27 27
  216 24 24
  218 41 41
  219 9 9
  220 4 4
  230 3 3
  231 2 2
  232 3 3
  234 11 11
  235 2 2
  243 8 8
  244 13 13
  245 52 52
  246 49 49
  247 13 13
  248 5 5
  257 2 2
  258 2 2
  259 1 1
  260 2 2
  271 2 2
  273 100 100
  274 23 23
  275 7 7
  276 2 2
  286 6 6
  287 14 14
  288 10 10
  289 4 4
  290 1 1
  302 999 999
  303 338 338
  304 123 123
  305 25 25
  306 4 4
  347 43 43
  348 18 18
  349 7 7
  350 2 2
  375 220 220
  376 69 69
  377 25 25
  378 5 5
  389 3 3
  390 1 1
  417 8 8
  418 3 3
  419 1 1
//