MassBank Record: MSBNK-Kazusa-KZ000068
ACCESSION: MSBNK-Kazusa-KZ000068
RECORD_TITLE: Protocatechuic acid; GC-EI-TOF; MS; 3 TMS; BP:193
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_01645_P000141
CH$NAME: 3,4-Dihydroxybenzoic acid
CH$NAME: Protocatechuic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C7H6O4
CH$EXACT_MASS: 154.02661
CH$SMILES: OC(=O)c(c1)cc(O)c(O)c1
CH$IUPAC: InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
CH$LINK: CAS
99-50-3
CH$LINK: KEGG
C00230
CH$LINK: INCHIKEY
YQUVCSBJEUQKSH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4021212
AC$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$CHROMATOGRAPHY: RETENTION_INDEX 1908.4
AC$CHROMATOGRAPHY: RETENTION_TIME 886.991 sec
MS$FOCUSED_ION: BASE_PEAK 193
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0006-0913000000-0933eeed3701393aa41f
PK$NUM_PEAK: 158
PK$PEAK: m/z int. rel.int.
82 1 1
83 55 55
84 8 8
85 8 8
86 1 1
87 5 5
88 1 1
89 28 28
90 8 8
91 27 27
92 6 6
93 15 15
94 2 2
95 10 10
96 1 1
97 4 4
98 5 5
99 3 3
101 2 2
102 2 2
103 18 18
104 10 10
105 36 36
106 4 4
107 22 22
108 3 3
109 24 24
110 3 3
111 4 4
112 1 1
113 2 2
115 8 8
116 1 1
117 8 8
118 3 3
119 23 23
120 3 3
121 10 10
122 2 2
123 11 11
124 1 1
125 1 1
126 6 6
127 1 1
129 2 2
131 18 18
132 3 3
133 49 49
134 9 9
135 27 27
136 8 8
137 105 105
138 17 17
139 5 5
141 1 1
143 4 4
145 3 3
146 1 1
147 46 46
148 9 9
149 19 19
150 7 7
151 9 9
152 2 2
153 1 1
155 1 1
157 2 2
159 1 1
161 3 3
162 1 1
163 20 20
164 11 11
165 84 84
166 26 26
167 6 6
168 1 1
175 1 1
177 5 5
178 3 3
179 17 17
180 3 3
181 4 4
182 1 1
183 1 1
189 1 1
191 8 8
192 6 6
193 999 999
194 132 132
195 44 44
196 6 6
197 1 1
205 2 2
206 1 1
207 19 19
208 4 4
209 7 7
210 2 2
211 6 6
212 1 1
219 1 1
221 4 4
222 4 4
223 98 98
224 24 24
225 10 10
226 1 1
235 1 1
236 1 1
237 9 9
238 2 2
239 2 2
251 2 2
252 1 1
253 1 1
254 1 1
265 5 5
266 3 3
267 40 40
268 10 10
269 4 4
270 1 1
279 3 3
280 2 2
281 41 41
282 14 14
283 5 5
284 1 1
295 1 1
297 1 1
298 1 1
309 1 1
310 6 6
311 93 93
312 44 44
313 36 36
314 11 11
315 4 4
316 1 1
353 1 1
354 7 7
355 120 120
356 48 48
357 22 22
358 5 5
359 1 1
361 1 1
362 1 1
363 1 1
364 1 1
365 1 1
366 1 1
369 16 16
370 159 159
371 51 51
372 21 21
373 4 4
374 1 1
//
system version 2.2.8-SNAPSHOT