MassBank Record: MSBNK-Osaka_Univ-OUF00081
ACCESSION: MSBNK-Osaka_Univ-OUF00081
RECORD_TITLE: 5-Methylcytosine; GC-EI-TOF; MS; n TMS; RT:576.447 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$NAME: 5-Methylcytosine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H7N3O
CH$EXACT_MASS: 125.05891
CH$SMILES: CC(=C1)C(N)=NC(=O)N1
CH$IUPAC: InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
CH$LINK: CAS
554-01-8
CH$LINK: CHEMSPIDER
58551
CH$LINK: KEGG
C02376
CH$LINK: PUBCHEM
CID:65040
CH$LINK: INCHIKEY
LRSASMSXMSNRBT-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID50203948
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$CHROMATOGRAPHY: RETENTION_INDEX 1548.571
AC$CHROMATOGRAPHY: RETENTION_TIME 576.447 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0udi-1960000000-eb731b2f4381755effcf
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
85 66 66
86 118 118
87 22 22
88 13 13
89 4 4
90 2 2
91 1 1
92 2 2
93 4 4
94 4 4
95 12 12
96 33 33
97 24 24
98 48 48
99 40 40
100 273 273
101 36 36
102 21 21
103 9 9
104 3 3
105 10 10
106 6 6
107 5 5
108 7 7
109 19 19
110 32 32
111 37 37
112 319 319
113 54 54
114 28 28
115 18 18
116 24 24
117 17 17
118 5 5
119 10 10
120 57 57
121 6 6
122 2 2
123 14 14
124 10 10
125 9 9
126 29 29
127 18 18
128 17 17
129 5 5
130 74 74
131 52 52
132 29 29
133 41 41
134 11 11
135 4 4
136 1 1
137 21 21
138 28 28
139 148 148
140 23 23
141 18 18
142 9 9
143 8 8
144 6 6
145 1 1
146 84 84
147 281 281
148 52 52
149 24 24
150 7 7
151 4 4
152 7 7
153 22 22
154 11 11
155 6 6
156 4 4
157 25 25
158 16 16
159 5 5
160 1 1
164 44 44
165 8 8
166 14 14
167 5 5
168 5 5
169 7 7
170 7 7
171 5 5
172 8 8
173 3 3
174 1 1
178 2 2
179 1 1
180 7 7
181 16 16
182 42 42
183 9 9
184 161 161
185 38 38
186 17 17
187 2 2
188 1 1
194 2 2
195 3 3
196 38 38
197 14 14
198 9 9
199 2 2
200 1 1
208 1 1
209 1 1
210 1 1
211 28 28
212 8 8
213 4 4
214 1 1
215 1 1
222 1 1
223 1 1
224 9 9
225 9 9
226 4 4
227 18 18
228 4 4
229 1 1
237 2 2
238 118 118
239 52 52
240 19 19
241 4 4
245 1 1
246 1 1
247 1 1
248 1 1
249 1 1
250 1 1
252 5 5
253 9 9
254 999 999
255 263 263
256 104 104
257 19 19
258 3 3
259 1 1
260 1 1
261 1 1
262 1 1
263 1 1
264 1 1
265 1 1
268 23 23
269 198 198
270 54 54
271 20 20
272 3 3
273 1 1
//
system version 2.2.8-SNAPSHOT