MassBank Record: MSBNK-RIKEN-PR010113
ACCESSION: MSBNK-RIKEN-PR010113
RECORD_TITLE: Pentachlorophenol; GC-EI-TOF; MS; 1 TMS; BP:93
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
CH$NAME: Pentachlorophenol
CH$NAME: PCP
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6HCl5O
CH$EXACT_MASS: 263.84700
CH$SMILES: Oc(c(Cl)1)c(Cl)c(Cl)c(Cl)c(Cl)1
CH$IUPAC: InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
CH$LINK: CAS
87-86-5
CH$LINK: CHEBI
17642
CH$LINK: CHEMPDB PCI
CH$LINK: KEGG
C02575
CH$LINK: NIKKAJI
J3.904G
CH$LINK: PUBCHEM 5570
CH$LINK: INCHIKEY
IZUPBVBPLAPZRR-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7021106
AC$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: RETENTION_INDEX 1890.3
AC$CHROMATOGRAPHY: RETENTION_TIME 459.364 sec
MS$FOCUSED_ION: BASE_PEAK 93
MS$FOCUSED_ION: DERIVATIVE_FORM C9H9Cl5OSi
MS$FOCUSED_ION: DERIVATIVE_MASS 335.88653
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-006x-9313000000-9b0f7071c23978d3b163
PK$NUM_PEAK: 227
PK$PEAK: m/z int. rel.int.
60 26 26
61 13 13
62 4 4
63 238 238
64 22 22
65 298 298
66 22 22
67 78 78
69 1 1
70 6 6
71 24 24
72 27 27
73 429 429
74 56 56
75 35 35
76 5 5
77 14 14
78 18 18
79 94 94
80 13 13
81 33 33
82 3 3
83 8 8
84 9 9
85 12 12
86 6 6
87 26 26
88 3 3
89 15 15
90 2 2
91 2 2
92 22 22
93 999 999
94 85 85
95 447 447
96 44 44
97 45 45
98 9 9
99 15 15
100 5 5
101 15 15
102 5 5
103 6 6
104 4 4
105 5 5
106 15 15
107 34 34
108 22 22
109 42 42
110 12 12
111 16 16
112 5 5
113 115 115
114 10 10
115 79 79
116 6 6
117 27 27
118 12 12
119 13 13
120 9 9
121 7 7
122 2 2
123 10 10
124 2 2
125 9 9
126 2 2
127 7 7
129 4 4
130 87 87
131 18 18
132 58 58
133 33 33
134 11 11
135 25 25
136 4 4
137 12 12
138 2 2
139 3 3
141 18 18
142 26 26
143 28 28
144 19 19
145 22 22
146 6 6
147 10 10
148 1 1
149 3 3
151 1 1
152 1 1
153 1 1
155 2 2
157 6 6
158 6 6
159 6 6
160 4 4
161 7 7
162 7 7
163 5 5
164 2 2
165 97 97
166 7 7
167 92 92
168 7 7
169 30 30
170 3 3
171 7 7
172 4 4
173 8 8
174 3 3
175 4 4
177 7 7
178 1 1
179 9 9
180 3 3
181 6 6
182 2 2
183 2 2
184 1 1
185 1 1
186 1 1
187 1 1
188 1 1
189 1 1
191 4 4
192 2 2
193 7 7
194 3 3
195 6 6
196 2 2
197 2 2
198 1 1
200 19 19
201 3 3
202 26 26
203 4 4
204 13 13
205 3 3
206 3 3
207 3 3
208 1 1
209 2 2
211 1 1
212 3 3
213 1 1
214 5 5
215 28 28
216 10 10
217 19 19
218 5 5
219 4 4
220 1 1
221 1 1
223 2 2
225 2 2
226 1 1
227 23 23
228 10 10
229 30 30
230 13 13
231 16 16
232 6 6
233 4 4
234 1 1
235 19 19
236 2 2
237 30 30
238 3 3
239 19 19
240 2 2
241 6 6
243 2 2
245 2 2
247 1 1
249 5 5
250 9 9
251 26 26
252 15 15
253 23 23
254 8 8
255 8 8
256 2 2
257 2 2
259 1 1
261 1 1
263 6 6
264 3 3
265 10 10
266 6 6
267 7 7
268 4 4
269 2 2
270 1 1
271 2 2
272 1 1
273 2 2
275 1 1
285 7 7
286 22 22
287 17 17
288 30 30
289 15 15
290 16 16
291 8 8
292 4 4
293 3 3
295 1 1
320 2 2
321 200 200
322 35 35
323 339 339
324 54 54
325 232 232
326 35 35
327 81 81
328 11 11
329 14 14
330 2 2
331 1 1
336 38 38
337 6 6
338 61 61
339 10 10
340 40 40
341 6 6
342 13 13
343 2 2
344 2 2
//
system version 2.2.8-SNAPSHOT