ACCESSION: MSBNK-Osaka_Univ-OUF00025
RECORD_TITLE: 2'-Deoxyadenosine; GC-EI-TOF; MS; n TMS; RT:984.610 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$NAME: 2'-Deoxyadenosine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₃N₅O₃
CH$EXACT_MASS: 251.10184
CH$SMILES: OCC(O1)C(O)CC1n(c3)c(n2)c(n3)c(N)nc2
CH$IUPAC: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,7-/m1/s1
CH$LINK: CAS 958-09-8
CH$LINK: CHEBI 175572
CH$LINK: CHEMSPIDER 20025407
CH$LINK: INCHIKEY OLXZPDWKRNYJJZ-FSDSQADBSA-N

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$CHROMATOGRAPHY: RETENTION_INDEX 2629.210
AC$CHROMATOGRAPHY: RETENTION_TIME 984.610 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0a4l-0950000000-2f5865b3847b6227a078
PK$NUM_PEAK: 209
PK$PEAK: m/z int. rel.int.
  85 81 81
  86 26 26
  87 25 25
  88 14 14
  89 29 29
  90 7 7
  91 5 5
  92 8 8
  93 10 10
  94 8 8
  95 18 18
  96 21 21
  97 20 20
  98 19 19
  99 88 88
  100 34 34
  101 126 126
  102 19 19
  103 762 762
  104 76 76
  105 37 37
  106 5 5
  107 6 6
  108 25 25
  109 28 28
  110 28 28
  111 101 101
  112 17 17
  113 43 43
  114 7 7
  115 27 27
  116 24 24
  117 155 155
  118 22 22
  119 27 27
  120 9 9
  121 8 8
  122 8 8
  123 17 17
  124 10 10
  125 23 23
  126 6 6
  127 29 29
  128 7 7
  129 84 84
  130 16 16
  131 38 38
  132 11 11
  133 89 89
  134 19 19
  135 36 36
  136 24 24
  137 24 24
  138 29 29
  139 8 8
  140 3 3
  141 11 11
  142 40 40
  143 42 42
  144 9 9
  145 67 67
  146 11 11
  147 133 133
  148 26 26
  149 29 29
  150 17 17
  151 19 19
  152 9 9
  153 4 4
  154 3 3
  155 107 107
  156 19 19
  157 26 26
  158 7 7
  159 5 5
  160 2 2
  161 8 8
  162 30 30
  163 10 10
  164 76 76
  165 173 173
  166 45 45
  167 13 13
  168 2 2
  169 64 64
  170 75 75
  171 44 44
  172 11 11
  173 6 6
  174 7 7
  175 11 11
  176 35 35
  177 20 20
  178 15 15
  179 12 12
  180 99 99
  181 29 29
  182 9 9
  183 2 2
  184 1 1
  185 2 2
  187 2 2
  188 5 5
  189 43 43
  190 29 29
  191 42 42
  192 999 999
  193 165 165
  194 49 49
  195 7 7
  196 2 2
  197 2 2
  198 3 3
  199 3 3
  200 2 2
  201 4 4
  202 8 8
  203 7 7
  204 12 12
  205 15 15
  206 105 105
  207 954 954
  208 648 648
  209 130 130
  210 30 30
  211 3 3
  214 1 1
  215 9 9
  216 3 3
  217 70 70
  218 113 113
  219 45 45
  220 21 21
  221 13 13
  222 7 7
  223 3 3
  224 1 1
  230 2 2
  231 6 6
  232 9 9
  233 16 16
  234 55 55
  235 18 18
  236 364 364
  237 127 127
  238 30 30
  239 7 7
  243 2 2
  244 1 1
  245 12 12
  246 8 8
  247 2 2
  248 2 2
  249 6 6
  250 3 3
  251 1 1
  258 1 1
  259 3 3
  260 5 5
  261 3 3
  262 6 6
  263 1 1
  264 23 23
  265 8 8
  266 7 7
  267 1 1
  272 2 2
  274 2 2
  278 3 3
  279 12 12
  280 21 21
  281 5 5
  282 3 3
  287 2 2
  288 3 3
  290 1 1
  292 1 1
  296 1 1
  306 5 5
  307 1 1
  308 2 2
  321 1 1
  322 2 2
  323 2 2
  334 5 5
  335 6 6
  336 2 2
  348 3 3
  349 11 11
  350 8 8
  351 7 7
  352 2 2
  362 5 5
  363 2 2
  364 5 5
  365 1 1
  376 1 1
  377 8 8
  378 4 4
  379 1 1
  451 1 1
  452 14 14
  453 8 8
  454 2 2
  466 5 5
  467 26 26
  468 17 17
  469 6 6
  470 1 1
//