ACCESSION: MSBNK-Osaka_Univ-OUF00012
RECORD_TITLE: 1-Methylhistamine; GC-EI-TOF; MS; n TMS; RT:676.867 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$NAME: 1-Methylhistamine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₁N₃
CH$EXACT_MASS: 125.09530
CH$SMILES: NCCc(n1)cn(C)c1
CH$IUPAC: InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3
CH$LINK: CAS 501-75-7
CH$LINK: CHEBI 29009
CH$LINK: CHEMSPIDER 3488
CH$LINK: KEGG C05127
CH$LINK: PUBCHEM CID:3614
CH$LINK: INCHIKEY FHQDWPCFSJMNCT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30198207

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$CHROMATOGRAPHY: RETENTION_INDEX 1767.487
AC$CHROMATOGRAPHY: RETENTION_TIME 676.867 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00dr-3900000000-4a05dead99e371226a6c
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  85 23 23
  86 652 652
  87 65 65
  88 29 29
  89 2 2
  90 2 2
  91 1 1
  92 2 2
  93 2 2
  94 4 4
  95 93 93
  96 60 60
  97 33 33
  98 23 23
  99 13 13
  100 338 338
  101 49 49
  102 34 34
  103 6 6
  104 3 3
  105 1 1
  107 8 8
  108 12 12
  109 18 18
  110 9 9
  111 7 7
  112 51 51
  113 20 20
  114 15 15
  115 10 10
  116 26 26
  117 28 28
  118 6 6
  119 3 3
  120 6 6
  121 2 2
  122 2 2
  123 7 7
  124 6 6
  125 8 8
  126 33 33
  127 14 14
  128 6 6
  129 4 4
  130 94 94
  131 23 23
  132 14 14
  133 3 3
  134 1 1
  135 9 9
  136 3 3
  137 7 7
  138 3 3
  139 16 16
  140 7 7
  141 6 6
  142 3 3
  143 1 1
  144 6 6
  145 2 2
  146 33 33
  147 6 6
  148 3 3
  149 3 3
  150 6 6
  151 7 7
  152 3 3
  153 15 15
  154 7 7
  155 3 3
  156 2 2
  158 7 7
  159 1 1
  160 2 2
  164 4 4
  165 7 7
  166 6 6
  167 10 10
  168 170 170
  169 29 29
  170 11 11
  171 2 2
  172 12 12
  173 4 4
  174 999 999
  175 186 186
  176 84 84
  177 10 10
  178 4 4
  179 3 3
  180 95 95
  181 18 18
  182 13 13
  183 2 2
  184 1 1
  194 2 2
  195 1 1
  196 7 7
  197 1 1
  222 1 1
  224 2 2
  225 1 1
  238 3 3
  239 1 1
  252 3 3
  253 2 2
  254 152 152
  255 38 38
  256 14 14
  257 2 2
  268 3 3
  269 1 1
//