ACCESSION: MSBNK-RIKEN-PR010239
RECORD_TITLE: Thymine; GC-EI-TOF; MS; 2 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

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
CH$LINK: CHEMPDB TDR
CH$LINK: KEGG C00178
CH$LINK: NIKKAJI J2.357D
CH$LINK: PUBCHEM 3478
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$CHROMATOGRAPHY: RETENTION_INDEX 1392.1
AC$CHROMATOGRAPHY: RETENTION_TIME 374.31 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C11H22N2O2Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 270.12198
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-05fr-7940000000-a0ebb190eba32aceac56
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
  60 33 33
  61 30 30
  62 3 3
  63 4 4
  64 3 3
  65 2 2
  66 27 27
  67 11 11
  68 1 1
  69 14 14
  70 106 106
  71 36 36
  72 160 160
  73 999 999
  74 100 100
  75 91 91
  76 9 9
  77 33 33
  78 11 11
  79 43 43
  80 10 10
  81 9 9
  82 18 18
  83 27 27
  84 77 77
  85 49 49
  86 69 69
  87 22 22
  88 5 5
  89 6 6
  90 1 1
  91 4 4
  92 2 2
  93 9 9
  94 3 3
  95 7 7
  96 9 9
  97 10 10
  98 18 18
  99 44 44
  100 184 184
  101 27 27
  102 15 15
  103 16 16
  104 3 3
  105 15 15
  106 54 54
  107 13 13
  108 2 2
  109 7 7
  110 20 20
  111 19 19
  112 29 29
  113 582 582
  114 68 68
  115 40 40
  116 9 9
  117 30 30
  118 5 5
  119 6 6
  120 113 113
  121 11 11
  122 1 1
  123 11 11
  124 4 4
  125 5 5
  126 7 7
  127 28 28
  128 11 11
  129 6 6
  130 6 6
  131 102 102
  132 19 19
  133 50 50
  134 7 7
  135 3 3
  137 2 2
  138 3 3
  139 22 22
  140 113 113
  141 16 16
  142 11 11
  143 5 5
  144 8 8
  145 2 2
  146 3 3
  147 377 377
  148 62 62
  149 32 32
  150 3 3
  151 2 2
  152 2 2
  153 3 3
  154 13 13
  155 5 5
  156 3 3
  157 10 10
  158 46 46
  159 9 9
  160 5 5
  161 1 1
  167 3 3
  168 1 1
  169 10 10
  170 5 5
  171 2 2
  172 2 2
  173 1 1
  174 6 6
  175 1 1
  180 3 3
  181 7 7
  182 14 14
  183 14 14
  184 9 9
  185 28 28
  186 5 5
  187 3 3
  188 1 1
  195 1 1
  196 3 3
  197 14 14
  198 6 6
  199 3 3
  200 1 1
  210 1 1
  211 3 3
  212 6 6
  213 3 3
  214 1 1
  225 4 4
  226 2 2
  227 1 1
  239 37 37
  240 12 12
  241 4 4
  242 1 1
  253 2 2
  254 6 6
  255 639 639
  256 153 153
  257 64 64
  258 10 10
  259 2 2
  260 1 1
  261 1 1
  262 1 1
  263 1 1
  264 1 1
  265 1 1
  266 1 1
  269 10 10
  270 191 191
  271 46 46
  272 19 19
  273 3 3
//