ACCESSION: MSBNK-Osaka_Univ-OUF00028
RECORD_TITLE: 2'-Deoxyinosine; GC-EI-TOF; MS; n TMS; RT:960.390 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$NAME: 2'-Deoxyinosine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₂N₄O₄
CH$EXACT_MASS: 252.08585
CH$SMILES: OCC(O1)C(O)CC1n(c3)c(N=2)c(n3)C(=O)NC2
CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
CH$LINK: CAS 890-38-0
CH$LINK: CHEBI 28997
CH$LINK: CHEMSPIDER 58569
CH$LINK: KEGG C05512
CH$LINK: PUBCHEM 65058
CH$LINK: INCHIKEY VGONTNSXDCQUGY-RRKCRQDMSA-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$CHROMATOGRAPHY: RETENTION_INDEX 2549.176
AC$CHROMATOGRAPHY: RETENTION_TIME 960.390 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0zfr-0940000000-e72ee71b7bb48b638ddc
PK$NUM_PEAK: 198
PK$PEAK: m/z int. rel.int.
  85 42 42
  86 17 17
  87 19 19
  88 7 7
  89 24 24
  90 4 4
  91 5 5
  92 7 7
  93 9 9
  94 6 6
  95 11 11
  96 9 9
  97 43 43
  98 14 14
  99 37 37
  100 21 21
  101 98 98
  102 15 15
  103 999 999
  104 99 99
  105 48 48
  106 6 6
  107 3 3
  108 3 3
  109 9 9
  110 39 39
  111 64 64
  112 14 14
  113 36 36
  114 7 7
  115 21 21
  116 28 28
  117 140 140
  118 21 21
  119 27 27
  120 7 7
  121 3 3
  122 3 3
  123 9 9
  124 11 11
  125 21 21
  126 7 7
  127 32 32
  128 9 9
  129 80 80
  130 12 12
  131 33 33
  132 8 8
  133 77 77
  134 19 19
  135 11 11
  136 15 15
  137 13 13
  138 38 38
  139 13 13
  140 5 5
  141 11 11
  142 42 42
  143 40 40
  144 8 8
  145 92 92
  146 14 14
  147 107 107
  148 23 23
  149 20 20
  150 10 10
  151 6 6
  152 7 7
  153 5 5
  154 3 3
  155 137 137
  156 27 27
  157 34 34
  158 8 8
  159 5 5
  160 3 3
  161 1 1
  162 2 2
  163 18 18
  164 8 8
  165 12 12
  166 44 44
  167 17 17
  168 5 5
  169 111 111
  170 141 141
  171 63 63
  172 13 13
  173 5 5
  174 1 1
  175 3 3
  176 5 5
  177 18 18
  178 7 7
  179 10 10
  180 5 5
  181 9 9
  182 3 3
  183 1 1
  187 1 1
  189 34 34
  190 9 9
  191 9 9
  192 24 24
  193 441 441
  194 83 83
  195 23 23
  196 3 3
  197 1 1
  201 1 1
  203 4 4
  204 3 3
  205 6 6
  206 9 9
  207 79 79
  208 95 95
  209 850 850
  210 142 142
  211 43 43
  212 5 5
  215 11 11
  216 2 2
  217 94 94
  218 22 22
  219 80 80
  220 17 17
  221 9 9
  222 6 6
  223 4 4
  224 1 1
  230 1 1
  231 8 8
  232 2 2
  233 5 5
  234 6 6
  235 30 30
  236 8 8
  237 171 171
  238 50 50
  239 13 13
  240 3 3
  242 3 3
  243 3 3
  244 2 2
  245 10 10
  246 3 3
  247 6 6
  248 1 1
  249 1 1
  250 5 5
  251 2 2
  259 4 4
  260 5 5
  261 3 3
  262 2 2
  263 2 2
  264 1 1
  265 9 9
  266 3 3
  267 6 6
  268 1 1
  275 2 2
  279 1 1
  280 4 4
  281 25 25
  282 8 8
  283 4 4
  284 1 1
  288 7 7
  289 3 3
  290 1 1
  307 12 12
  308 4 4
  309 3 3
  323 1 1
  324 1 1
  335 4 4
  336 6 6
  337 3 3
  338 1 1
  349 1 1
  350 5 5
  351 3 3
  352 7 7
  353 2 2
  363 2 2
  364 1 1
  365 5 5
  366 2 2
  378 4 4
  379 1 1
  453 8 8
  454 5 5
  455 1 1
  467 1 1
  468 11 11
  469 7 7
  470 2 2
//