ACCESSION: MSBNK-Osaka_Univ-OUF00081
RECORD_TITLE: 5-Methylcytosine; GC-EI-TOF; MS; n TMS; RT:576.447 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$NAME: 5-Methylcytosine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₇N₃O
CH$EXACT_MASS: 125.05891
CH$SMILES: CC(=C1)C(N)=NC(=O)N1
CH$IUPAC: InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
CH$LINK: CAS 554-01-8
CH$LINK: CHEMSPIDER 58551
CH$LINK: KEGG C02376
CH$LINK: PUBCHEM CID:65040
CH$LINK: INCHIKEY LRSASMSXMSNRBT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50203948

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$CHROMATOGRAPHY: RETENTION_INDEX 1548.571
AC$CHROMATOGRAPHY: RETENTION_TIME 576.447 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0udi-1960000000-eb731b2f4381755effcf
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
  85 66 66
  86 118 118
  87 22 22
  88 13 13
  89 4 4
  90 2 2
  91 1 1
  92 2 2
  93 4 4
  94 4 4
  95 12 12
  96 33 33
  97 24 24
  98 48 48
  99 40 40
  100 273 273
  101 36 36
  102 21 21
  103 9 9
  104 3 3
  105 10 10
  106 6 6
  107 5 5
  108 7 7
  109 19 19
  110 32 32
  111 37 37
  112 319 319
  113 54 54
  114 28 28
  115 18 18
  116 24 24
  117 17 17
  118 5 5
  119 10 10
  120 57 57
  121 6 6
  122 2 2
  123 14 14
  124 10 10
  125 9 9
  126 29 29
  127 18 18
  128 17 17
  129 5 5
  130 74 74
  131 52 52
  132 29 29
  133 41 41
  134 11 11
  135 4 4
  136 1 1
  137 21 21
  138 28 28
  139 148 148
  140 23 23
  141 18 18
  142 9 9
  143 8 8
  144 6 6
  145 1 1
  146 84 84
  147 281 281
  148 52 52
  149 24 24
  150 7 7
  151 4 4
  152 7 7
  153 22 22
  154 11 11
  155 6 6
  156 4 4
  157 25 25
  158 16 16
  159 5 5
  160 1 1
  164 44 44
  165 8 8
  166 14 14
  167 5 5
  168 5 5
  169 7 7
  170 7 7
  171 5 5
  172 8 8
  173 3 3
  174 1 1
  178 2 2
  179 1 1
  180 7 7
  181 16 16
  182 42 42
  183 9 9
  184 161 161
  185 38 38
  186 17 17
  187 2 2
  188 1 1
  194 2 2
  195 3 3
  196 38 38
  197 14 14
  198 9 9
  199 2 2
  200 1 1
  208 1 1
  209 1 1
  210 1 1
  211 28 28
  212 8 8
  213 4 4
  214 1 1
  215 1 1
  222 1 1
  223 1 1
  224 9 9
  225 9 9
  226 4 4
  227 18 18
  228 4 4
  229 1 1
  237 2 2
  238 118 118
  239 52 52
  240 19 19
  241 4 4
  245 1 1
  246 1 1
  247 1 1
  248 1 1
  249 1 1
  250 1 1
  252 5 5
  253 9 9
  254 999 999
  255 263 263
  256 104 104
  257 19 19
  258 3 3
  259 1 1
  260 1 1
  261 1 1
  262 1 1
  263 1 1
  264 1 1
  265 1 1
  268 23 23
  269 198 198
  270 54 54
  271 20 20
  272 3 3
  273 1 1
//