ACCESSION: MSBNK-Kazusa-KZ000077
RECORD_TITLE: Thymine; GC-EI-TOF; MS; 2 TMS; BP:255
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01683_P000090

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: KEGG C00178
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1522.0
AC$CHROMATOGRAPHY: RETENTION_TIME 706.362 sec

MS$FOCUSED_ION: BASE_PEAK 255
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0bt9-0960000000-50722d1f64f22b69e207
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
  82 10 10
  83 18 18
  84 55 55
  85 32 32
  86 41 41
  87 13 13
  88 3 3
  89 4 4
  91 3 3
  92 2 2
  93 7 7
  94 2 2
  95 5 5
  96 5 5
  97 6 6
  98 12 12
  99 29 29
  100 98 98
  101 14 14
  102 8 8
  103 10 10
  104 1 1
  105 10 10
  106 42 42
  107 10 10
  108 2 2
  109 5 5
  110 16 16
  111 16 16
  112 26 26
  113 637 637
  114 70 70
  115 34 34
  116 7 7
  117 22 22
  118 3 3
  119 4 4
  120 90 90
  121 8 8
  122 1 1
  123 7 7
  124 3 3
  125 4 4
  126 5 5
  127 18 18
  128 7 7
  129 5 5
  130 3 3
  131 72 72
  132 14 14
  133 39 39
  134 5 5
  135 3 3
  137 1 1
  138 2 2
  139 15 15
  140 118 118
  141 17 17
  142 11 11
  143 4 4
  144 7 7
  145 2 2
  146 2 2
  147 457 457
  148 69 69
  149 33 33
  150 3 3
  151 1 1
  152 1 1
  153 2 2
  154 10 10
  155 4 4
  156 2 2
  157 8 8
  158 32 32
  159 6 6
  160 3 3
  167 2 2
  168 1 1
  169 8 8
  170 4 4
  171 2 2
  172 2 2
  174 5 5
  175 1 1
  180 2 2
  181 7 7
  182 8 8
  183 10 10
  184 7 7
  185 25 25
  186 5 5
  187 3 3
  188 1 1
  195 1 1
  196 3 3
  197 10 10
  198 5 5
  199 3 3
  200 1 1
  210 1 1
  211 2 2
  212 4 4
  213 3 3
  214 2 2
  215 1 1
  225 3 3
  226 3 3
  227 1 1
  239 25 25
  240 16 16
  241 4 4
  242 1 1
  253 4 4
  254 10 10
  255 999 999
  256 213 213
  257 83 83
  258 12 12
  259 2 2
  260 1 1
  261 2 2
  262 2 2
  263 2 2
  264 2 2
  265 2 2
  266 2 2
  269 14 14
  270 206 206
  271 44 44
  272 15 15
  273 2 2
//