MassBank Record: MSBNK-Osaka_Univ-OUF00206
ACCESSION: MSBNK-Osaka_Univ-OUF00206
RECORD_TITLE: DOPA; GC-EI-TOF; MS; n TMS; RT:804.360 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$NAME: DOPA
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C9H11NO4
CH$EXACT_MASS: 197.06881
CH$SMILES: OC(=O)C([H])(N)Cc(c1)cc(O)c(O)c1
CH$IUPAC: InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
CH$LINK: CAS
59-92-7
CH$LINK: CHEBI
15765
CH$LINK: CHEMSPIDER
5824
CH$LINK: KEGG
C00355 D00059
CH$LINK: PUBCHEM
CID:6047
CH$LINK: INCHIKEY
WTDRDQBEARUVNC-LURJTMIESA-N
CH$LINK: COMPTOX
DTXSID9023209
AC$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 2085.854
AC$CHROMATOGRAPHY: RETENTION_TIME 804.360 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-014i-0690000000-622497b3104c6082a45d
PK$NUM_PEAK: 159
PK$PEAK: m/z int. rel.int.
85 4 4
86 16 16
87 6 6
88 2 2
89 5 5
90 2 2
91 9 9
92 2 2
93 3 3
95 2 2
97 1 1
98 1 1
99 4 4
100 232 232
101 43 43
102 17 17
103 21 21
104 12 12
105 15 15
106 2 2
107 2 2
109 1 1
113 1 1
114 1 1
115 13 13
116 5 5
117 15 15
118 4 4
119 14 14
120 1 1
121 2 2
128 2 2
129 6 6
130 30 30
131 28 28
132 30 30
133 37 37
134 8 8
135 7 7
136 1 1
137 2 2
143 1 1
144 4 4
145 4 4
146 7 7
147 136 136
148 24 24
149 31 31
150 6 6
151 6 6
152 1 1
153 1 1
157 1 1
158 3 3
159 6 6
160 6 6
161 7 7
162 3 3
163 13 13
164 3 3
165 5 5
166 5 5
167 2 2
172 3 3
173 1 1
174 6 6
175 3 3
176 1 1
177 7 7
178 2 2
179 148 148
180 26 26
181 28 28
182 4 4
183 1 1
184 1 1
188 2 2
189 2 2
190 4 4
191 12 12
192 4 4
193 7 7
194 1 1
195 3 3
196 1 1
202 3 3
203 9 9
204 3 3
205 3 3
206 2 2
207 6 6
208 2 2
209 4 4
210 1 1
216 1 1
217 4 4
218 999 999
219 199 199
220 90 90
221 14 14
222 4 4
223 4 4
224 1 1
233 1 1
235 1 1
237 7 7
238 1 1
248 1 1
249 1 1
250 1 1
251 3 3
252 1 1
253 2 2
264 1 1
265 6 6
266 2 2
267 105 105
268 36 36
269 13 13
270 3 3
278 1 1
279 2 2
280 28 28
281 12 12
282 4 4
283 1 1
291 7 7
292 2 2
293 1 1
294 1 1
295 3 3
296 1 1
306 2 2
307 2 2
308 1 1
353 2 2
354 2 2
355 1 1
366 1 1
367 7 7
368 39 39
369 18 18
370 8 8
371 2 2
379 1 1
380 8 8
381 4 4
382 2 2
441 1 1
442 7 7
443 5 5
444 2 2
445 1 1
469 1 1
470 5 5
471 3 3
472 1 1
485 1 1
486 1 1
//