ACCESSION: MSBNK-Osaka_Univ-OUF00010
RECORD_TITLE: 1-Methyl uracil; GC-EI-TOF; MS; n TMS; RT:592.690 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$NAME: 1-Methyl uracil
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₆N₂O₄
CH$EXACT_MASS: 170.03276
CH$SMILES: OC(=O)c(n1)c(C(O)=O)n(C)c1
CH$IUPAC: InChI=1S/C6H6N2O4/c1-8-2-7-3(5(9)10)4(8)6(11)12/h2H,1H3,(H,9,10)(H,11,12)
CH$LINK: CAS 615-77-0
CH$LINK: CHEMSPIDER 134202
CH$LINK: PUBCHEM CID:152258
CH$LINK: INCHIKEY YARDQACXPOQDMO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50173137

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$CHROMATOGRAPHY: RETENTION_INDEX 1581.924
AC$CHROMATOGRAPHY: RETENTION_TIME 592.690 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0f8a-0900000000-0631a126d348ad6259e8
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
  85 35 35
  86 136 136
  87 17 17
  88 10 10
  89 11 11
  90 1 1
  91 7 7
  92 13 13
  93 8 8
  94 3 3
  95 11 11
  96 15 15
  97 11 11
  98 15 15
  99 56 56
  100 705 705
  101 72 72
  102 47 47
  103 5 5
  104 1 1
  105 2 2
  107 3 3
  108 2 2
  109 25 25
  110 9 9
  111 11 11
  112 34 34
  113 38 38
  114 16 16
  115 5 5
  116 2 2
  117 2 2
  118 1 1
  119 1 1
  120 1 1
  122 3 3
  123 3 3
  124 30 30
  125 19 19
  126 77 77
  127 17 17
  128 15 15
  129 3 3
  130 2 2
  131 2 2
  135 1 1
  136 1 1
  137 2 2
  138 2 2
  139 31 31
  140 28 28
  141 21 21
  142 31 31
  143 5 5
  144 1 1
  152 1 1
  153 25 25
  154 8 8
  155 17 17
  156 16 16
  157 5 5
  158 1 1
  159 2 2
  162 1 1
  163 1 1
  165 2 2
  167 15 15
  168 5 5
  169 6 6
  170 7 7
  171 3 3
  175 1 1
  179 2 2
  180 3 3
  181 3 3
  182 7 7
  183 999 999
  184 146 146
  185 51 51
  186 6 6
  187 1 1
  190 2 2
  191 1 1
  193 2 2
  194 1 1
  195 1 1
  196 4 4
  197 366 366
  198 302 302
  199 57 57
  200 17 17
  201 1 1
  209 2 2
  212 1 1
  222 1 1
  233 1 1
  248 2 2
  260 1 1
  268 1 1
  277 1 1
  281 1 1
  299 1 1
  301 1 1
  302 1 1
  310 1 1
  312 1 1
  314 1 1
  320 1 1
  330 1 1
  333 1 1
  334 1 1
  337 1 1
  339 1 1
  353 1 1
  358 1 1
  374 1 1
  376 1 1
  385 1 1
  390 2 2
  392 1 1
  401 1 1
  405 1 1
  421 1 1
  429 2 2
  430 1 1
  434 1 1
  439 1 1
  443 1 1
  447 1 1
  450 1 1
  454 1 1
  456 1 1
  457 1 1
  482 1 1
  499 1 1
//