ACCESSION: MSBNK-Osaka_Univ-OUF00043
RECORD_TITLE: 2-Thiouracil; GC-EI-TOF; MS; n TMS; RT:564.413 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$NAME: 2-Thiouracil
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₄N₂OS
CH$EXACT_MASS: 128.00443
CH$SMILES: O=C(C=1)NC(=S)NC1
CH$IUPAC: InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
CH$LINK: CAS 141-90-2
CH$LINK: CHEBI 348530
CH$LINK: CHEMSPIDER 1066108
CH$LINK: PUBCHEM CID:1269845
CH$LINK: INCHIKEY ZEMGGZBWXRYJHK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4021347

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$CHROMATOGRAPHY: RETENTION_INDEX 1523.860
AC$CHROMATOGRAPHY: RETENTION_TIME 564.413 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-052b-8970000000-aa8e5ba571f69ea54479
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  85 38 38
  86 39 39
  87 11 11
  88 38 38
  89 11 11
  90 30 30
  91 15 15
  92 6 6
  93 7 7
  94 5 5
  95 11 11
  96 22 22
  97 13 13
  98 33 33
  99 999 999
  100 110 110
  101 48 48
  102 21 21
  103 8 8
  104 4 4
  105 11 11
  106 8 8
  107 2 2
  108 2 2
  109 38 38
  110 14 14
  111 14 14
  112 6 6
  113 12 12
  114 4 4
  115 8 8
  116 84 84
  117 24 24
  118 19 19
  119 6 6
  120 2 2
  121 85 85
  122 12 12
  123 3 3
  124 5 5
  125 4 4
  126 140 140
  127 18 18
  128 10 10
  129 2 2
  130 3 3
  131 29 29
  132 6 6
  133 9 9
  134 2 2
  135 2 2
  137 3 3
  138 4 4
  139 2 2
  140 4 4
  141 5 5
  142 20 20
  143 9 9
  144 4 4
  145 1 1
  146 1 1
  147 215 215
  148 34 34
  149 31 31
  150 4 4
  151 4 4
  152 4 4
  153 6 6
  154 1 1
  155 3 3
  156 3 3
  157 2 2
  158 3 3
  159 1 1
  160 1 1
  163 2 2
  166 5 5
  167 13 13
  168 3 3
  169 23 23
  170 4 4
  171 4 4
  172 4 4
  173 5 5
  174 2 2
  175 1 1
  181 20 20
  182 18 18
  183 6 6
  184 28 28
  185 21 21
  186 5 5
  187 2 2
  188 1 1
  190 1 1
  198 1 1
  199 13 13
  200 4 4
  201 3 3
  202 1 1
  215 1 1
  227 2 2
  228 2 2
  239 1 1
  241 1 1
  242 1 1
  255 3 3
  256 4 4
  257 772 772
  258 173 173
  259 103 103
  260 17 17
  261 5 5
  271 17 17
  272 27 27
  273 8 8
  274 4 4
//