ACCESSION: MSBNK-Osaka_Univ-OUF00225
RECORD_TITLE: (-)-Epinephrine; GC-EI-TOF; MS; n TMS; RT:752.714 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$NAME: (-)-Epinephrine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₁₃NO₃
CH$EXACT_MASS: 183.08954
CH$SMILES: CNC[C@H](O)c(c1)cc(O)c(O)c1
CH$IUPAC: InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1
CH$LINK: CAS 51-43-4
CH$LINK: CHEBI 28918
CH$LINK: CHEMSPIDER 5611
CH$LINK: KEGG C00788 D00095 D02149
CH$LINK: PUBCHEM CID:5816
CH$LINK: INCHIKEY UCTWMZQNUQWSLP-VIFPVBQESA-N
CH$LINK: COMPTOX DTXSID5022986

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$CHROMATOGRAPHY: RETENTION_INDEX 1951.131
AC$CHROMATOGRAPHY: RETENTION_TIME 752.714 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-014i-0900000000-5ca773e378035e522e65
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  85 1 1
  86 9 9
  87 2 2
  88 3 3
  89 2 2
  90 1 1
  91 3 3
  100 5 5
  101 3 3
  102 2 2
  103 3 3
  104 1 1
  105 3 3
  114 2 2
  115 6 6
  116 999 999
  117 116 116
  118 41 41
  119 6 6
  121 1 1
  129 1 1
  130 1 1
  131 7 7
  132 1 1
  133 11 11
  134 1 1
  135 2 2
  137 1 1
  144 1 1
  145 1 1
  146 1 1
  147 41 41
  148 7 7
  149 5 5
  150 1 1
  151 1 1
  160 3 3
  161 2 2
  162 2 2
  163 2 2
  165 1 1
  174 1 1
  175 1 1
  177 4 4
  178 1 1
  179 10 10
  180 2 2
  181 1 1
  191 2 2
  192 3 3
  193 9 9
  194 2 2
  195 1 1
  205 2 2
  207 2 2
  209 1 1
  220 2 2
  221 2 2
  222 1 1
  223 1 1
  235 1 1
  237 2 2
  251 5 5
  252 1 1
  253 1 1
  265 3 3
  266 1 1
  267 4 4
  268 1 1
  279 1 1
  280 1 1
  281 5 5
  282 1 1
  294 2 2
  308 1 1
  309 1 1
  339 1 1
  354 2 2
  355 34 34
  356 13 13
  357 6 6
  358 1 1
  366 4 4
  367 2 2
  368 1 1
  456 3 3
  457 2 2
  458 1 1
//