ACCESSION: MSBNK-Kazusa-KZ000105
RECORD_TITLE: 5-Methylcytosine; GC-EI-TOF; MS; 2 TMS; BP:254
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_05398_P000027

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: KEGG C02376
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 0.0000
AC$CHROMATOGRAPHY: RETENTION_TIME 805.413 sec

MS$FOCUSED_ION: BASE_PEAK 254
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0udi-1890000000-547f8dd8c93c7e653e8c
PK$NUM_PEAK: 149
PK$PEAK: m/z int. rel.int.
  82 15 15
  83 14 14
  84 71 71
  85 35 35
  86 60 60
  87 8 8
  88 5 5
  89 1 1
  90 1 1
  93 1 1
  94 1 1
  95 6 6
  96 17 17
  97 12 12
  98 26 26
  99 21 21
  100 145 145
  101 16 16
  102 9 9
  103 4 4
  104 1 1
  105 4 4
  106 3 3
  107 2 2
  108 4 4
  109 11 11
  110 20 20
  111 24 24
  112 239 239
  113 37 37
  114 17 17
  115 11 11
  116 16 16
  117 11 11
  118 3 3
  119 6 6
  120 29 29
  121 3 3
  122 1 1
  123 9 9
  124 6 6
  125 6 6
  126 21 21
  127 12 12
  128 12 12
  129 3 3
  130 51 51
  131 36 36
  132 18 18
  133 28 28
  134 7 7
  135 3 3
  136 1 1
  137 15 15
  138 20 20
  139 120 120
  140 17 17
  141 13 13
  142 7 7
  143 6 6
  144 4 4
  145 1 1
  146 90 90
  147 292 292
  148 48 48
  149 20 20
  150 5 5
  151 3 3
  152 5 5
  153 20 20
  154 7 7
  155 4 4
  156 3 3
  157 19 19
  158 12 12
  159 2 2
  164 35 35
  165 5 5
  166 10 10
  167 3 3
  168 3 3
  169 5 5
  170 5 5
  171 4 4
  172 6 6
  173 1 1
  178 2 2
  179 1 1
  180 7 7
  181 13 13
  182 41 41
  183 8 8
  184 186 186
  185 37 37
  186 14 14
  187 2 2
  194 2 2
  195 2 2
  196 35 35
  197 9 9
  198 6 6
  199 2 2
  200 1 1
  208 1 1
  209 1 1
  210 1 1
  211 26 26
  212 7 7
  213 3 3
  214 1 1
  222 1 1
  223 1 1
  224 7 7
  225 7 7
  226 3 3
  227 18 18
  228 4 4
  229 1 1
  237 2 2
  238 134 134
  239 49 49
  240 13 13
  241 2 2
  245 1 1
  246 1 1
  247 1 1
  248 1 1
  249 1 1
  250 1 1
  252 5 5
  253 16 16
  254 999 999
  255 233 233
  256 96 96
  257 15 15
  258 3 3
  259 1 1
  260 1 1
  261 2 2
  262 2 2
  263 1 1
  264 1 1
  265 1 1
  267 1 1
  268 31 31
  269 258 258
  270 62 62
  271 24 24
  272 3 3
//