ACCESSION: MSBNK-Kazusa-KZ000096
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_05392_P000031

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 0.0000
AC$CHROMATOGRAPHY: RETENTION_TIME 1103.29 sec

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

PK$SPLASH: splash10-0a4i-3890000000-235f39119df7c967e9ba
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  82 17 17
  83 21 21
  84 237 237
  85 75 75
  86 28 28
  87 6 6
  88 11 11
  89 2 2
  91 3 3
  92 11 11
  93 23 23
  94 110 110
  95 55 55
  96 38 38
  97 17 17
  98 24 24
  99 61 61
  100 20 20
  101 6 6
  102 1 1
  103 31 31
  104 1 1
  105 1 1
  106 6 6
  107 14 14
  108 13 13
  109 13 13
  110 14 14
  111 172 172
  112 21 21
  113 22 22
  114 5 5
  115 6 6
  119 8 8
  120 6 6
  121 69 69
  122 105 105
  123 25 25
  124 15 15
  125 29 29
  126 6 6
  127 3 3
  132 1 1
  133 5 5
  134 10 10
  135 14 14
  136 22 22
  137 13 13
  138 73 73
  139 10 10
  140 4 4
  147 5 5
  148 14 14
  149 56 56
  150 17 17
  151 24 24
  152 73 73
  153 12 12
  154 4 4
  155 1 1
  160 2 2
  161 5 5
  162 10 10
  163 8 8
  164 15 15
  165 23 23
  166 8 8
  167 3 3
  168 1 1
  174 3 3
  175 5 5
  176 124 124
  177 24 24
  178 21 21
  179 289 289
  180 52 52
  181 14 14
  182 1 1
  187 1 1
  188 1 1
  189 9 9
  190 30 30
  191 13 13
  192 5 5
  193 11 11
  194 17 17
  195 4 4
  196 1 1
  197 1 1
  199 1 1
  203 1 1
  204 13 13
  205 123 123
  206 999 999
  207 169 169
  208 47 47
  209 5 5
  212 1 1
  213 1 1
  214 1 1
  215 1 1
  216 1 1
  219 1 1
  220 51 51
  221 356 356
  222 60 60
  223 16 16
  224 2 2
//