ACCESSION: MSBNK-Kazusa-KZ000005
RECORD_TITLE: 3-Methyladenine; GC-EI-TOF; MS; 1 TMS; BP:206
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_01407_P000033

CH$NAME: 3-Methyladenine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₇N₅
CH$EXACT_MASS: 149.07015
CH$SMILES: CN(C=1)C(=N2)C(N=C2)=C(N)N1
CH$IUPAC: InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
CH$LINK: CAS 5142-23-4
CH$LINK: KEGG C00913
CH$LINK: INCHIKEY FSASIHFSFGAIJM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80199406

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 2522.5
AC$CHROMATOGRAPHY: RETENTION_TIME 1106.11 sec

MS$FOCUSED_ION: BASE_PEAK 206
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0a4i-4980000000-d3e94e4150e2b870d9b2
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
  82 29 29
  83 32 32
  84 349 349
  85 106 106
  86 38 38
  87 8 8
  88 16 16
  89 3 3
  90 2 2
  91 3 3
  92 14 14
  93 28 28
  94 119 119
  95 71 71
  96 49 49
  97 21 21
  98 30 30
  99 68 68
  100 22 22
  101 9 9
  102 1 1
  103 42 42
  104 3 3
  105 1 1
  106 8 8
  107 19 19
  108 17 17
  109 15 15
  110 17 17
  111 196 196
  112 23 23
  113 25 25
  114 6 6
  115 7 7
  116 1 1
  117 1 1
  118 1 1
  119 12 12
  120 8 8
  121 73 73
  122 115 115
  123 30 30
  124 17 17
  125 32 32
  126 8 8
  127 4 4
  132 1 1
  133 5 5
  134 13 13
  135 18 18
  136 25 25
  137 15 15
  138 75 75
  139 12 12
  140 4 4
  144 1 1
  145 1 1
  146 2 2
  147 6 6
  148 14 14
  149 62 62
  150 19 19
  151 25 25
  152 74 74
  153 14 14
  154 4 4
  155 2 2
  156 1 1
  157 1 1
  159 1 1
  160 2 2
  161 6 6
  162 11 11
  163 10 10
  164 16 16
  165 25 25
  166 10 10
  167 4 4
  168 1 1
  169 1 1
  174 5 5
  175 6 6
  176 120 120
  177 26 26
  178 22 22
  179 273 273
  180 62 62
  181 15 15
  182 2 2
  183 1 1
  186 1 1
  187 1 1
  188 3 3
  189 11 11
  190 32 32
  191 14 14
  192 8 8
  193 12 12
  194 19 19
  195 5 5
  196 2 2
  197 1 1
  198 2 2
  199 1 1
  200 1 1
  203 1 1
  204 13 13
  205 114 114
  206 999 999
  207 168 168
  208 48 48
  209 5 5
  210 1 1
  211 1 1
  212 1 1
  213 2 2
  214 1 1
  215 1 1
  216 1 1
  217 1 1
  219 1 1
  220 48 48
  221 339 339
  222 60 60
  223 16 16
  224 3 3
  225 1 1
  310 1 1
  406 1 1
//