ACCESSION: MSBNK-Osaka_Univ-OUF00472
RECORD_TITLE: Thymine; GC-EI-TOF; MS; n TMS; RT:497.793 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$NAME: Thymine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₆N₂O₂
CH$EXACT_MASS: 126.04293
CH$SMILES: CC(=C1)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
CH$LINK: CAS 65-71-4
CH$LINK: CHEBI 17821 208041
CH$LINK: CHEMSPIDER 1103
CH$LINK: KEGG C00178
CH$LINK: PUBCHEM CID:1135
CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4052342

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$CHROMATOGRAPHY: RETENTION_INDEX 1394.614
AC$CHROMATOGRAPHY: RETENTION_TIME 497.793 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0bta-0940000000-ff59d40c1a93e04954ab
PK$NUM_PEAK: 143
PK$PEAK: m/z int. rel.int.
  85 64 64
  86 96 96
  87 30 30
  88 8 8
  89 10 10
  90 2 2
  91 7 7
  92 4 4
  93 17 17
  94 3 3
  95 12 12
  96 14 14
  97 15 15
  98 28 28
  99 73 73
  100 248 248
  101 34 34
  102 21 21
  103 25 25
  104 5 5
  105 25 25
  106 93 93
  107 22 22
  108 3 3
  109 11 11
  110 29 29
  111 26 26
  112 39 39
  113 956 956
  114 109 109
  115 65 65
  116 16 16
  117 49 49
  118 8 8
  119 10 10
  120 201 201
  121 21 21
  122 2 2
  123 16 16
  124 6 6
  125 10 10
  126 13 13
  127 40 40
  128 16 16
  129 11 11
  130 8 8
  131 154 154
  132 32 32
  133 87 87
  134 13 13
  135 6 6
  136 6 6
  137 3 3
  138 4 4
  139 28 28
  140 203 203
  141 29 29
  142 20 20
  143 8 8
  144 13 13
  145 3 3
  146 4 4
  147 628 628
  148 101 101
  149 55 55
  150 7 7
  151 3 3
  152 2 2
  153 6 6
  154 22 22
  155 8 8
  156 5 5
  157 19 19
  158 64 64
  159 15 15
  160 9 9
  161 1 1
  165 1 1
  167 4 4
  168 2 2
  169 19 19
  170 10 10
  171 4 4
  172 4 4
  173 1 1
  174 12 12
  175 1 1
  179 1 1
  180 12 12
  181 15 15
  182 18 18
  183 28 28
  184 16 16
  185 52 52
  186 11 11
  187 5 5
  188 1 1
  195 2 2
  196 7 7
  197 26 26
  198 14 14
  199 7 7
  200 2 2
  202 1 1
  210 1 1
  211 5 5
  212 11 11
  213 6 6
  214 2 2
  215 1 1
  223 1 1
  224 1 1
  225 9 9
  226 2 2
  227 2 2
  228 1 1
  239 64 64
  240 24 24
  241 8 8
  242 1 1
  246 1 1
  247 1 1
  251 1 1
  253 5 5
  254 10 10
  255 999 999
  256 248 248
  257 100 100
  258 18 18
  259 4 4
  260 1 1
  261 2 2
  262 1 1
  263 2 2
  264 2 2
  265 2 2
  266 2 2
  267 1 1
  269 20 20
  270 324 324
  271 79 79
  272 32 32
  273 4 4
//