MassBank Record: MSBNK-Kazusa-KZ000173
ACCESSION: MSBNK-Kazusa-KZ000173
RECORD_TITLE: DOPA; GC-EI-TOF; MS; 4 TMS; BP:218
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01400_P000115
CH$NAME: 3,4-Dihydroxy-L-phenylalanine
CH$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$LINK: KEGG
C00355
CH$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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 2138.0
AC$CHROMATOGRAPHY: RETENTION_TIME 973.513 sec
MS$FOCUSED_ION: BASE_PEAK 218
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-014i-0790000000-b2f7f063a2c8197c7edd
PK$NUM_PEAK: 166
PK$PEAK: m/z int. rel.int.
82 5 5
83 5 5
84 8 8
85 6 6
86 26 26
87 10 10
88 3 3
89 8 8
90 3 3
91 13 13
92 3 3
93 4 4
95 4 4
97 2 2
98 2 2
99 5 5
100 278 278
101 54 54
102 23 23
103 29 29
104 15 15
105 21 21
106 2 2
107 2 2
109 1 1
111 1 1
113 2 2
114 1 1
115 17 17
116 6 6
117 19 19
118 6 6
119 17 17
120 2 2
121 3 3
123 1 1
128 2 2
129 6 6
130 51 51
131 38 38
132 36 36
133 45 45
134 8 8
135 8 8
136 2 2
137 2 2
142 1 1
143 2 2
144 4 4
145 4 4
146 7 7
147 162 162
148 28 28
149 44 44
150 7 7
151 7 7
152 1 1
153 1 1
157 1 1
158 4 4
159 7 7
160 7 7
161 8 8
162 4 4
163 17 17
164 3 3
165 6 6
166 5 5
167 2 2
172 4 4
173 2 2
174 6 6
175 4 4
176 2 2
177 8 8
178 3 3
179 176 176
180 32 32
181 32 32
182 5 5
183 1 1
184 1 1
188 2 2
189 1 1
190 4 4
191 13 13
192 4 4
193 7 7
194 2 2
195 3 3
196 1 1
202 2 2
203 11 11
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
219 209 209
220 94 94
221 14 14
222 3 3
223 4 4
224 1 1
233 1 1
234 1 1
235 1 1
236 1 1
237 7 7
238 2 2
239 1 1
248 2 2
249 1 1
250 1 1
251 3 3
252 1 1
253 2 2
264 1 1
265 6 6
266 4 4
267 116 116
268 38 38
269 14 14
270 2 2
278 1 1
279 2 2
280 33 33
281 13 13
282 4 4
291 6 6
292 2 2
293 1 1
294 1 1
295 3 3
296 1 1
306 2 2
307 2 2
308 1 1
352 1 1
353 2 2
354 2 2
355 1 1
366 1 1
367 9 9
368 41 41
369 16 16
370 7 7
371 1 1
378 1 1
379 2 2
380 9 9
381 4 4
382 1 1
441 2 2
442 8 8
443 4 4
444 2 2
469 1 1
470 5 5
471 2 2
472 1 1
//