ACCESSION: MSBNK-Osaka_Univ-OUF00057
RECORD_TITLE: 3-Methyladenine; GC-EI-TOF; MS; n TMS; RT:784.444 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

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: CHEBI 1590 38635
CH$LINK: CHEMSPIDER 1610
CH$LINK: KEGG C00913
CH$LINK: PUBCHEM 1673
CH$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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 2033.027
AC$CHROMATOGRAPHY: RETENTION_TIME 784.444 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0a4i-2980000000-251ceed13f156eff1fc4
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  85 110 110
  86 48 48
  87 5 5
  88 18 18
  89 2 2
  92 12 12
  93 35 35
  94 140 140
  95 85 85
  96 61 61
  97 31 31
  98 36 36
  99 97 97
  100 31 31
  101 8 8
  103 49 49
  104 1 1
  105 1 1
  106 6 6
  107 24 24
  108 17 17
  109 18 18
  110 21 21
  111 230 230
  112 33 33
  113 31 31
  114 5 5
  115 5 5
  119 7 7
  120 6 6
  121 84 84
  122 135 135
  123 32 32
  124 18 18
  125 38 38
  126 8 8
  127 3 3
  132 1 1
  133 7 7
  134 11 11
  135 20 20
  136 26 26
  137 17 17
  138 96 96
  139 12 12
  140 2 2
  147 3 3
  148 17 17
  149 71 71
  150 21 21
  151 31 31
  152 90 90
  153 19 19
  154 1 1
  161 3 3
  162 11 11
  163 9 9
  164 20 20
  165 30 30
  166 12 12
  167 3 3
  174 2 2
  175 3 3
  176 129 129
  177 31 31
  178 26 26
  179 330 330
  180 73 73
  181 18 18
  182 4 4
  189 10 10
  190 41 41
  191 21 21
  192 8 8
  193 13 13
  194 24 24
  195 2 2
  197 1 1
  198 1 1
  199 3 3
  204 14 14
  205 121 121
  206 999 999
  207 177 177
  208 51 51
  209 6 6
  213 1 1
  216 1 1
  220 57 57
  221 389 389
  222 75 75
  223 18 18
  267 2 2
  270 1 1
  285 2 2
  307 1 1
  361 1 1
  435 1 1
  449 1 1
  457 1 1
  496 1 1
//