ACCESSION: MSBNK-Osaka_Univ-OUF00011
RECORD_TITLE: 1-Methyladenosine; GC-EI-TOF; MS; n TMS; RT:1017.608 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$NAME: 1-Methyladenosine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₁H₁₅N₅O₄
CH$EXACT_MASS: 281.11240
CH$SMILES: OCC([H])(O1)C([H])(O)C([H])(O)C([H])1n(c3)c(N=2)c(n3)C(=N)N(C)C2
CH$IUPAC: InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
CH$LINK: CAS 15763-06-1
CH$LINK: CHEMSPIDER 17216227
CH$LINK: INCHIKEY GFYLSDSUCHVORB-IOSLPCCCSA-N
CH$LINK: COMPTOX DTXSID30864632

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$CHROMATOGRAPHY: RETENTION_INDEX 2742.504
AC$CHROMATOGRAPHY: RETENTION_TIME 1017.608 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0a4i-0790000000-1516313b8da901f28bba
PK$NUM_PEAK: 199
PK$PEAK: m/z int. rel.int.
  85 18 18
  86 12 12
  87 9 9
  88 8 8
  89 22 22
  90 3 3
  91 2 2
  92 4 4
  93 4 4
  94 7 7
  95 7 7
  96 6 6
  97 19 19
  98 8 8
  99 27 27
  100 10 10
  101 33 33
  102 7 7
  103 275 275
  104 28 28
  105 14 14
  106 3 3
  107 3 3
  108 4 4
  109 4 4
  110 5 5
  111 24 24
  112 5 5
  113 32 32
  114 6 6
  115 75 75
  116 18 18
  117 60 60
  118 8 8
  119 12 12
  120 3 3
  121 5 5
  122 5 5
  123 7 7
  124 6 6
  125 8 8
  126 5 5
  127 8 8
  128 3 3
  129 63 63
  130 10 10
  131 30 30
  132 8 8
  133 51 51
  134 10 10
  135 11 11
  136 6 6
  137 6 6
  138 10 10
  139 3 3
  140 3 3
  141 10 10
  142 5 5
  143 35 35
  144 6 6
  145 23 23
  146 4 4
  147 157 157
  148 32 32
  149 25 25
  150 9 9
  151 12 12
  152 8 8
  153 12 12
  154 3 3
  155 4 4
  156 2 2
  157 20 20
  158 6 6
  159 4 4
  160 3 3
  161 3 3
  162 5 5
  163 10 10
  164 11 11
  165 31 31
  166 7 7
  167 3 3
  168 1 1
  169 59 59
  170 9 9
  171 9 9
  172 2 2
  173 3 3
  174 4 4
  175 4 4
  176 10 10
  177 10 10
  178 6 6
  179 10 10
  180 6 6
  181 4 4
  182 2 2
  183 1 1
  185 1 1
  186 1 1
  187 2 2
  188 2 2
  189 20 20
  190 41 41
  191 22 22
  192 9 9
  193 6 6
  194 2 2
  195 1 1
  196 1 1
  201 1 1
  202 1 1
  203 4 4
  204 8 8
  205 42 42
  206 999 999
  207 168 168
  208 50 50
  209 7 7
  210 1 1
  211 1 1
  215 3 3
  216 1 1
  217 44 44
  218 17 17
  219 12 12
  220 85 85
  221 21 21
  222 23 23
  223 5 5
  224 1 1
  229 6 6
  230 6 6
  231 10 10
  232 6 6
  233 3 3
  234 5 5
  235 2 2
  236 1 1
  237 2 2
  238 1 1
  239 1 1
  243 30 30
  244 11 11
  245 15 15
  246 7 7
  247 3 3
  248 3 3
  249 2 2
  250 6 6
  251 4 4
  252 1 1
  257 3 3
  258 1 1
  259 64 64
  260 17 17
  261 8 8
  262 3 3
  263 2 2
  264 2 2
  265 1 1
  276 7 7
  277 4 4
  278 59 59
  279 17 17
  280 9 9
  281 3 3
  291 1 1
  292 6 6
  293 3 3
  294 4 4
  295 1 1
  304 1 1
  305 1 1
  306 1 1
  307 1 1
  308 1 1
  319 2 2
  320 21 21
  321 8 8
  322 3 3
  323 1 1
  333 1 1
  334 1 1
  335 1 1
  336 7 7
  337 3 3
  338 1 1
  349 1 1
  351 1 1
  352 1 1
  392 3 3
  393 1 1
  408 1 1
  465 1 1
  466 4 4
  467 2 2
  468 1 1
//