ACCESSION: MSBNK-Kazusa-KZ000010
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_01422_P000132

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 1731.5
AC$CHROMATOGRAPHY: RETENTION_TIME 809.613 sec

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

PK$SPLASH: splash10-0udi-2970000000-9bae58e66a60384a4b47
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
  82 28 28
  83 27 27
  84 128 128
  85 63 63
  86 96 96
  87 17 17
  88 10 10
  89 3 3
  90 1 1
  91 1 1
  92 2 2
  93 3 3
  94 3 3
  95 10 10
  96 28 28
  97 20 20
  98 40 40
  99 33 33
  100 220 220
  101 28 28
  102 16 16
  103 7 7
  104 2 2
  105 6 6
  106 5 5
  107 4 4
  108 7 7
  109 17 17
  110 30 30
  111 33 33
  112 319 319
  113 50 50
  114 24 24
  115 12 12
  116 18 18
  117 12 12
  118 3 3
  119 10 10
  120 38 38
  121 4 4
  122 2 2
  123 10 10
  124 7 7
  125 7 7
  126 25 25
  127 14 14
  128 14 14
  129 4 4
  130 60 60
  131 40 40
  132 22 22
  133 32 32
  134 7 7
  135 3 3
  136 1 1
  137 18 18
  138 24 24
  139 132 132
  140 20 20
  141 14 14
  142 7 7
  143 5 5
  144 3 3
  145 1 1
  146 80 80
  147 254 254
  148 45 45
  149 19 19
  150 5 5
  151 3 3
  152 5 5
  153 18 18
  154 8 8
  155 4 4
  156 2 2
  157 16 16
  158 11 11
  159 3 3
  160 1 1
  164 35 35
  165 5 5
  166 9 9
  167 3 3
  168 3 3
  169 5 5
  170 5 5
  171 5 5
  172 6 6
  173 2 2
  178 1 1
  179 1 1
  180 6 6
  181 11 11
  182 35 35
  183 7 7
  184 147 147
  185 32 32
  186 12 12
  187 2 2
  194 2 2
  195 2 2
  196 28 28
  197 9 9
  198 5 5
  199 2 2
  208 1 1
  209 1 1
  210 1 1
  211 22 22
  212 6 6
  213 3 3
  214 1 1
  222 1 1
  223 1 1
  224 6 6
  225 6 6
  226 2 2
  227 16 16
  228 3 3
  229 1 1
  237 4 4
  238 105 105
  239 34 34
  240 12 12
  241 2 2
  244 1 1
  245 1 1
  246 1 1
  247 1 1
  248 1 1
  249 1 1
  250 1 1
  252 5 5
  253 20 20
  254 999 999
  255 234 234
  256 88 88
  257 13 13
  258 2 2
  259 1 1
  260 1 1
  261 1 1
  262 1 1
  263 1 1
  264 1 1
  265 1 1
  267 1 1
  268 25 25
  269 166 166
  270 41 41
  271 15 15
  272 2 2
//