ACCESSION: MSBNK-Osaka_Univ-OUF00456
RECORD_TITLE: Serotonin; GC-EI-TOF; MS; n TMS; RT:945.851 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$CHROMATOGRAPHY: RETENTION_INDEX 2501.818
AC$CHROMATOGRAPHY: RETENTION_TIME 945.851 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00di-1900000000-927b865023cbba872101
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  85 4 4
  86 257 257
  87 27 27
  88 11 11
  89 5 5
  90 2 2
  91 3 3
  92 1 1
  93 1 1
  99 2 2
  100 112 112
  101 22 22
  102 33 33
  103 9 9
  104 2 2
  105 1 1
  113 4 4
  114 4 4
  115 17 17
  116 13 13
  117 22 22
  118 5 5
  119 3 3
  120 1 1
  121 1 1
  127 2 2
  128 13 13
  129 21 21
  130 44 44
  131 20 20
  132 8 8
  133 4 4
  134 2 2
  135 2 2
  136 1 1
  137 1 1
  140 1 1
  141 2 2
  142 8 8
  143 9 9
  144 15 15
  145 6 6
  146 43 43
  147 10 10
  148 4 4
  149 1 1
  154 2 2
  155 1 1
  156 5 5
  157 2 2
  158 9 9
  159 4 4
  160 6 6
  161 3 3
  162 2 2
  163 1 1
  169 1 1
  170 6 6
  171 2 2
  172 16 16
  173 6 6
  174 999 999
  175 183 183
  176 84 84
  177 10 10
  178 2 2
  181 1 1
  184 3 3
  185 2 2
  186 6 6
  187 3 3
  188 27 27
  189 6 6
  190 3 3
  198 1 1
  199 1 1
  200 4 4
  201 2 2
  202 15 15
  203 5 5
  204 7 7
  205 2 2
  206 1 1
  213 1 1
  214 1 1
  215 2 2
  216 7 7
  217 3 3
  218 45 45
  219 13 13
  220 4 4
  229 1 1
  230 4 4
  231 4 4
  232 5 5
  233 3 3
  234 1 1
  244 1 1
  246 2 2
  248 2 2
  260 4 4
  261 2 2
  262 2 2
  263 1 1
  272 1 1
  273 1 1
  274 2 2
  275 1 1
  276 3 3
  277 1 1
  287 1 1
  288 2 2
  289 14 14
  290 6 6
  291 2 2
  302 1 1
  303 8 8
  304 3 3
  305 1 1
  375 1 1
  376 2 2
  377 16 16
  378 7 7
  379 3 3
  392 3 3
  393 1 1
//