ACCESSION: MSBNK-Osaka_Univ-OUF00266
RECORD_TITLE: Histamine; GC-EI-TOF; MS; n TMS; RT:723.828 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$NAME: Histamine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₉N₃
CH$EXACT_MASS: 111.07965
CH$SMILES: C1=C(NC=N1)CCN
CH$IUPAC: InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
CH$LINK: CAS 51-45-6
CH$LINK: CHEBI 18295
CH$LINK: CHEMSPIDER 753
CH$LINK: KEGG C00388
CH$LINK: PUBCHEM CID:774
CH$LINK: INCHIKEY NTYJJOPFIAHURM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4023125

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$CHROMATOGRAPHY: RETENTION_INDEX 1879.000
AC$CHROMATOGRAPHY: RETENTION_TIME 723.828 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00di-2910000000-8c243055df15d6ce8116
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
  85 21 21
  86 439 439
  87 46 46
  88 21 21
  90 1 1
  93 1 1
  94 2 2
  95 4 4
  96 3 3
  97 4 4
  98 14 14
  99 8 8
  100 215 215
  101 35 35
  102 24 24
  103 3 3
  104 1 1
  107 1 1
  109 1 1
  110 4 4
  111 7 7
  112 20 20
  113 9 9
  114 8 8
  115 7 7
  116 22 22
  117 19 19
  118 3 3
  119 1 1
  121 1 1
  123 3 3
  124 2 2
  125 4 4
  126 4 4
  127 4 4
  128 2 2
  129 3 3
  130 84 84
  131 22 22
  132 11 11
  133 2 2
  134 1 1
  135 1 1
  136 1 1
  137 3 3
  138 4 4
  139 5 5
  140 5 5
  141 4 4
  142 3 3
  143 1 1
  144 4 4
  145 1 1
  146 17 17
  147 1 1
  148 1 1
  149 4 4
  150 5 5
  151 4 4
  152 4 4
  153 18 18
  154 35 35
  155 10 10
  156 4 4
  158 6 6
  160 1 1
  164 5 5
  165 2 2
  166 19 19
  167 6 6
  168 6 6
  169 1 1
  170 6 6
  171 2 2
  172 12 12
  173 3 3
  174 999 999
  175 184 184
  176 87 87
  177 10 10
  178 3 3
  180 2 2
  181 2 2
  182 3 3
  183 1 1
  184 3 3
  185 3 3
  186 2 2
  189 1 1
  194 2 2
  195 2 2
  196 2 2
  197 4 4
  198 2 2
  199 1 1
  200 1 1
  208 2 2
  210 1 1
  211 4 4
  212 5 5
  213 1 1
  222 2 2
  223 2 2
  224 47 47
  225 16 16
  226 147 147
  227 38 38
  228 13 13
  229 2 2
  238 8 8
  239 3 3
  240 13 13
  241 3 3
  254 2 2
  255 1 1
  264 1 1
  268 1 1
  271 1 1
  285 1 1
  301 1 1
  310 2 2
  311 3 3
  312 89 89
  313 33 33
  314 15 15
  315 2 2
  316 1 1
  326 2 2
  327 2 2
  393 1 1
  397 1 1
  447 1 1
//