ACCESSION: MSBNK-Kazusa-KZ000012
RECORD_TITLE: Adenine; GC-EI-TOF; MS; 2 TMS; BP:264
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_01429_P000144

CH$NAME: Adenine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₅N₅
CH$EXACT_MASS: 135.05450
CH$SMILES: C1=NC2=C(N1)C(=NC=N2)N
CH$IUPAC: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
CH$LINK: CAS 73-24-5
CH$LINK: KEGG C00147
CH$LINK: INCHIKEY GFFGJBXGBJISGV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6022557

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 2116.5
AC$CHROMATOGRAPHY: RETENTION_TIME 969.562 sec

MS$FOCUSED_ION: BASE_PEAK 264
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-03di-3490000000-7efe9518c90307a43707
PK$NUM_PEAK: 149
PK$PEAK: m/z int. rel.int.
  82 8 8
  83 11 11
  84 229 229
  85 124 124
  86 34 34
  87 7 7
  88 7 7
  89 1 1
  90 1 1
  91 1 1
  92 8 8
  93 12 12
  94 6 6
  95 20 20
  96 13 13
  97 12 12
  98 18 18
  99 97 97
  100 59 59
  101 24 24
  102 5 5
  103 2 2
  104 1 1
  106 1 1
  107 6 6
  108 5 5
  109 8 8
  110 15 15
  111 68 68
  112 10 10
  113 8 8
  114 4 4
  115 2 2
  116 6 6
  117 1 1
  118 1 1
  119 5 5
  120 2 2
  121 3 3
  122 9 9
  123 23 23
  124 11 11
  125 17 17
  126 6 6
  127 3 3
  128 1 1
  129 1 1
  130 20 20
  131 3 3
  132 3 3
  133 1 1
  134 3 3
  135 13 13
  136 7 7
  137 20 20
  138 21 21
  139 6 6
  140 3 3
  141 7 7
  142 2 2
  143 1 1
  146 1 1
  147 2 2
  148 2 2
  149 9 9
  150 8 8
  151 9 9
  152 11 11
  153 4 4
  154 3 3
  155 3 3
  156 2 2
  157 6 6
  158 1 1
  161 1 1
  162 8 8
  163 4 4
  164 23 23
  165 67 67
  166 14 14
  167 7 7
  168 4 4
  169 1 1
  171 3 3
  172 1 1
  175 2 2
  176 23 23
  177 6 6
  178 5 5
  179 13 13
  180 18 18
  181 4 4
  182 3 3
  183 4 4
  184 1 1
  189 1 1
  190 3 3
  191 22 22
  192 162 162
  193 26 26
  194 12 12
  195 3 3
  196 3 3
  197 1 1
  204 1 1
  205 2 2
  206 38 38
  207 14 14
  208 4 4
  209 2 2
  210 3 3
  211 2 2
  220 1 1
  221 9 9
  222 9 9
  223 4 4
  224 2 2
  234 4 4
  235 4 4
  236 4 4
  237 20 20
  238 15 15
  239 4 4
  240 1 1
  247 1 1
  248 12 12
  249 5 5
  250 2 2
  251 2 2
  252 1 1
  262 4 4
  263 26 26
  264 999 999
  265 235 235
  266 85 85
  267 13 13
  268 2 2
  270 1 1
  271 1 1
  272 1 1
  273 1 1
  274 1 1
  275 1 1
  277 1 1
  278 27 27
  279 156 156
  280 39 39
  281 14 14
  282 2 2
//