MassBank Record: MSBNK-Osaka_Univ-OUF00010
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
//