ACCESSION: MSBNK-Osaka_Univ-OUF00457
RECORD_TITLE: Serotonin; GC-EI-TOF; MS; n TMS; RT:932.703 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$NAME: Serotonin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₂N₂O
CH$EXACT_MASS: 176.09496
CH$SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
CH$IUPAC: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
CH$LINK: CAS 50-67-9
CH$LINK: CHEBI 28790
CH$LINK: CHEMSPIDER 5013
CH$LINK: KEGG C00780
CH$LINK: PUBCHEM CID:5202
CH$LINK: INCHIKEY QZAYGJVTTNCVMB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8075330

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$CHROMATOGRAPHY: RETENTION_INDEX 2460.471
AC$CHROMATOGRAPHY: RETENTION_TIME 932.703 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00di-1910000000-02c17b4cd3336a8bf9b1
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
  85 4 4
  86 211 211
  87 24 24
  88 7 7
  98 1 1
  100 91 91
  101 17 17
  102 19 19
  103 4 4
  104 1 1
  106 1 1
  113 1 1
  114 3 3
  115 7 7
  116 7 7
  117 18 18
  118 2 2
  119 3 3
  121 2 2
  127 1 1
  128 3 3
  129 2 2
  130 39 39
  131 20 20
  132 5 5
  133 4 4
  138 1 1
  142 5 5
  143 3 3
  144 8 8
  145 5 5
  146 17 17
  147 10 10
  148 1 1
  154 2 2
  156 3 3
  157 1 1
  158 10 10
  160 3 3
  168 1 1
  169 2 2
  170 2 2
  172 18 18
  173 5 5
  174 999 999
  175 184 184
  176 83 83
  177 10 10
  178 1 1
  185 2 2
  186 9 9
  187 1 1
  188 2 2
  190 1 1
  194 1 1
  200 2 2
  201 2 2
  202 23 23
  203 5 5
  204 3 3
  209 1 1
  213 1 1
  214 2 2
  215 1 1
  216 4 4
  217 6 6
  218 7 7
  219 3 3
  226 2 2
  230 5 5
  231 2 2
  232 2 2
  233 4 4
  234 1 1
  235 2 2
  236 2 2
  243 1 1
  245 1 1
  246 2 2
  248 2 2
  256 1 1
  258 1 1
  260 13 13
  261 4 4
  268 1 1
  272 3 3
  273 1 1
  274 5 5
  276 1 1
  286 1 1
  287 2 2
  288 5 5
  289 5 5
  290 37 37
  291 19 19
  292 6 6
  293 2 2
  296 1 1
  299 1 1
  300 1 1
  302 3 3
  303 1 1
  314 2 2
  349 1 1
  354 1 1
  361 7 7
  362 2 2
  363 1 1
  393 1 1
  395 1 1
  404 1 1
  447 1 1
  448 1 1
  449 6 6
  450 6 6
  464 4 4
  465 3 3
  466 1 1
  488 1 1
  496 1 1
  499 3 3
//