ACCESSION: MSBNK-Osaka_Univ-OUF00009
RECORD_TITLE: 1-Methyl Histidine; GC-EI-TOF; MS; n TMS; RT:789.867 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$NAME: 1-Methyl Histidine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₁₁N₃O₂
CH$EXACT_MASS: 169.08513
CH$SMILES: OC(=O)C(N)Cc(n1)cn(C)c1
CH$IUPAC: InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)
CH$LINK: CAS 332-80-9
CH$LINK: CHEBI 170709
CH$LINK: CHEMSPIDER 312567
CH$LINK: PUBCHEM CID:352019
CH$LINK: INCHIKEY BRMWTNUJHUMWMS-UHFFFAOYSA-N

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$CHROMATOGRAPHY: RETENTION_INDEX 2047.412
AC$CHROMATOGRAPHY: RETENTION_TIME 789.867 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00ke-2931000000-23fd6768e3b36c770178
PK$NUM_PEAK: 228
PK$PEAK: m/z int. rel.int.
  85 49 49
  86 58 58
  87 29 29
  88 12 12
  89 5 5
  90 3 3
  91 1 1
  92 6 6
  93 8 8
  94 13 13
  95 808 808
  96 460 460
  97 199 199
  98 46 46
  99 27 27
  100 914 914
  101 113 113
  102 55 55
  103 124 124
  104 24 24
  105 19 19
  106 8 8
  107 38 38
  108 24 24
  109 32 32
  110 30 30
  111 15 15
  112 139 139
  113 48 48
  114 39 39
  115 34 34
  116 24 24
  117 32 32
  118 7 7
  119 20 20
  120 7 7
  121 12 12
  122 12 12
  123 23 23
  124 26 26
  125 20 20
  126 118 118
  127 30 30
  128 17 17
  129 2 2
  130 142 142
  131 133 133
  132 47 47
  133 145 145
  134 32 32
  135 63 63
  136 11 11
  137 29 29
  138 8 8
  139 44 44
  140 30 30
  141 17 17
  142 14 14
  143 8 8
  144 8 8
  146 55 55
  147 920 920
  148 163 163
  149 87 87
  150 29 29
  151 36 36
  152 14 14
  153 87 87
  154 29 29
  155 11 11
  156 9 9
  157 5 5
  158 24 24
  159 7 7
  160 7 7
  161 8 8
  162 3 3
  163 17 17
  164 20 20
  165 42 42
  166 13 13
  167 44 44
  168 292 292
  169 340 340
  170 65 65
  171 19 19
  172 221 221
  173 44 44
  174 38 38
  175 8 8
  176 4 4
  177 2 2
  178 15 15
  179 25 25
  180 232 232
  181 75 75
  182 23 23
  183 7 7
  184 4 4
  186 1 1
  187 3 3
  188 15 15
  189 8 8
  190 14 14
  191 535 535
  192 110 110
  193 55 55
  194 83 83
  195 24 24
  196 60 60
  197 19 19
  198 5 5
  199 2 2
  200 3 3
  202 13 13
  203 3 3
  204 34 34
  205 12 12
  206 13 13
  207 4 4
  208 10 10
  209 10 10
  210 4 4
  211 5 5
  212 2 2
  213 3 3
  214 2 2
  215 1 1
  216 2 2
  217 2 2
  218 12 12
  219 4 4
  220 4 4
  221 3 3
  222 8 8
  223 4 4
  224 4 4
  225 2 2
  226 2 2
  227 7 7
  228 4 4
  229 1 1
  230 2 2
  232 6 6
  233 3 3
  234 2 2
  235 1 1
  236 4 4
  237 5 5
  238 10 10
  239 6 6
  240 4 4
  241 7 7
  242 2 2
  243 14 14
  244 4 4
  245 1 1
  246 63 63
  247 22 22
  248 10 10
  249 2 2
  250 2 2
  251 2 2
  252 58 58
  253 26 26
  254 18 18
  255 7 7
  256 3 3
  257 1 1
  259 1 1
  260 2 2
  261 1 1
  263 1 1
  265 1 1
  266 4 4
  267 8 8
  268 999 999
  269 323 323
  270 121 121
  271 31 31
  272 5 5
  273 1 1
  275 20 20
  276 6 6
  277 1 1
  278 1 1
  280 11 11
  281 4 4
  282 11 11
  283 2 2
  284 1 1
  289 8 8
  290 566 566
  291 210 210
  292 96 96
  293 26 26
  294 6 6
  295 2 2
  296 3 3
  297 1 1
  298 1 1
  326 1 1
  327 1 1
  329 2 2
  331 2 2
  341 6 6
  342 157 157
  343 106 106
  344 58 58
  345 20 20
  346 5 5
  354 1 1
  355 1 1
  356 1 1
  357 1 1
  358 1 1
  360 1 1
  361 1 1
  369 15 15
  370 231 231
  371 125 125
  372 54 54
  373 15 15
  374 2 2
  384 1 1
  385 4 4
  386 1 1
  418 1 1
//