ACCESSION: MSBNK-Osaka_Univ-OUF00027
RECORD_TITLE: 2'-Deoxyinosine; GC-EI-TOF; MS; n TMS; RT:968.127 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$CHROMATOGRAPHY: RETENTION_INDEX 2574.377
AC$CHROMATOGRAPHY: RETENTION_TIME 968.127 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0udi-0933100000-09d719c947c60bf0f309
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  85 150 150
  89 35 35
  95 107 107
  96 7 7
  101 237 237
  103 999 999
  104 35 35
  109 122 122
  111 79 79
  112 43 43
  117 194 194
  123 158 158
  129 309 309
  133 28 28
  139 64 64
  143 35 35
  145 100 100
  147 395 395
  159 57 57
  160 71 71
  172 43 43
  178 64 64
  179 14 14
  193 280 280
  194 21 21
  196 28 28
  201 28 28
  207 86 86
  208 21 21
  209 596 596
  214 43 43
  235 21 21
  239 28 28
  252 43 43
  254 79 79
  267 93 93
  271 114 114
  278 71 71
  279 7 7
  303 14 14
  312 21 21
  315 158 158
  317 86 86
  319 86 86
  320 21 21
  329 64 64
  335 129 129
  339 7 7
  344 43 43
  352 28 28
  354 50 50
  361 21 21
  367 93 93
  382 64 64
  395 71 71
  396 64 64
  397 71 71
  398 50 50
  404 100 100
  410 50 50
  414 7 7
  419 7 7
  421 71 71
  435 86 86
  442 35 35
  456 7 7
  458 50 50
  471 21 21
  472 21 21
  476 50 50
  479 28 28
//