ACCESSION: MSBNK-Osaka_Univ-OUF00483
RECORD_TITLE: Uracil; GC-EI-TOF; MS; n TMS; RT:463.394 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$NAME: Uracil
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₄N₂O₂
CH$EXACT_MASS: 112.02728
CH$SMILES: O=C(C=1)NC(=O)NC1
CH$IUPAC: InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
CH$LINK: CAS 66-22-8
CH$LINK: CHEBI 116417 17568
CH$LINK: CHEMSPIDER 1141
CH$LINK: KEGG C00106 D00027 D02131
CH$LINK: PUBCHEM CID:1174
CH$LINK: INCHIKEY ISAKRJDGNUQOIC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4021424

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$CHROMATOGRAPHY: RETENTION_INDEX 1332.856
AC$CHROMATOGRAPHY: RETENTION_TIME 463.394 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0002-5950000000-18425875415ad150c4fc
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  85 82 82
  86 37 37
  87 20 20
  88 4 4
  89 5 5
  90 1 1
  91 4 4
  92 4 4
  93 3 3
  94 4 4
  95 8 8
  96 27 27
  97 14 14
  98 45 45
  99 999 999
  100 212 212
  101 82 82
  102 18 18
  103 18 18
  104 3 3
  105 31 31
  106 8 8
  107 1 1
  108 1 1
  109 33 33
  110 7 7
  111 15 15
  112 11 11
  113 247 247
  114 27 27
  115 20 20
  116 8 8
  117 31 31
  118 5 5
  119 7 7
  120 5 5
  121 1 1
  123 2 2
  124 6 6
  125 5 5
  126 226 226
  127 36 36
  128 13 13
  129 5 5
  130 3 3
  131 90 90
  132 17 17
  133 47 47
  134 7 7
  135 3 3
  137 1 1
  138 3 3
  139 5 5
  140 7 7
  141 7 7
  142 7 7
  143 4 4
  144 5 5
  145 1 1
  146 2 2
  147 486 486
  148 77 77
  149 40 40
  150 4 4
  151 1 1
  152 1 1
  153 19 19
  154 3 3
  155 2 2
  156 11 11
  157 17 17
  158 17 17
  159 5 5
  160 3 3
  161 1 1
  166 6 6
  167 8 8
  168 5 5
  169 25 25
  170 6 6
  171 3 3
  172 5 5
  173 2 2
  174 6 6
  175 1 1
  181 2 2
  182 7 7
  183 18 18
  184 10 10
  185 19 19
  186 4 4
  187 2 2
  196 1 1
  197 4 4
  198 3 3
  199 3 3
  200 1 1
  201 1 1
  210 1 1
  211 4 4
  212 4 4
  213 3 3
  214 1 1
  225 5 5
  226 2 2
  227 1 1
  239 21 21
  240 10 10
  241 498 498
  242 108 108
  243 47 47
  244 7 7
  245 2 2
  246 1 1
  247 1 1
  253 1 1
  254 2 2
  255 249 249
  256 220 220
  257 60 60
  258 19 19
  259 3 3
  260 1 1
//