MassBank Record: MSBNK-Kazusa-KZ000091
ACCESSION: MSBNK-Kazusa-KZ000091
RECORD_TITLE: Pentachlorophenol; GC-EI-TOF; MS; 1 TMS; BP:93
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_01639_P000158
CH$NAME: Pentachlorophenol
CH$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: KEGG
C02575
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 2064.9
AC$CHROMATOGRAPHY: RETENTION_TIME 953.512 sec
MS$FOCUSED_ION: BASE_PEAK 93
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-006x-8219000000-8910acf1ed3be43cd77b
PK$NUM_PEAK: 182
PK$PEAK: m/z int. rel.int.
82 6 6
83 12 12
84 5 5
85 11 11
86 5 5
87 17 17
88 5 5
89 16 16
90 4 4
91 2 2
92 18 18
93 999 999
94 49 49
95 411 411
96 38 38
97 44 44
98 15 15
99 21 21
100 4 4
101 26 26
102 6 6
103 1 1
104 6 6
106 6 6
107 18 18
109 17 17
111 7 7
112 3 3
113 49 49
114 6 6
115 33 33
117 8 8
118 7 7
119 1 1
120 4 4
121 1 1
122 3 3
123 3 3
124 1 1
125 5 5
126 5 5
128 2 2
129 1 1
130 16 16
133 3 3
134 12 12
135 26 26
137 12 12
139 2 2
141 6 6
142 9 9
143 15 15
145 10 10
146 2 2
147 12 12
148 1 1
150 1 1
151 1 1
154 1 1
155 2 2
158 3 3
159 3 3
160 3 3
161 4 4
162 3 3
163 1 1
164 2 2
167 41 41
168 6 6
169 32 32
170 2 2
171 8 8
172 3 3
173 4 4
174 1 1
175 2 2
177 5 5
181 4 4
182 1 1
184 1 1
188 2 2
189 1 1
190 1 1
191 6 6
192 2 2
193 6 6
195 1 1
198 2 2
200 8 8
201 1 1
202 6 6
203 3 3
204 3 3
205 2 2
206 1 1
212 3 3
214 3 3
215 17 17
216 4 4
217 11 11
218 2 2
219 3 3
220 2 2
223 1 1
228 7 7
229 18 18
230 1 1
231 16 16
232 5 5
233 3 3
234 2 2
235 6 6
237 14 14
239 17 17
241 6 6
243 3 3
247 1 1
248 1 1
249 3 3
250 7 7
251 15 15
252 10 10
253 15 15
254 5 5
255 5 5
256 4 4
257 2 2
259 1 1
260 1 1
261 1 1
263 1 1
264 7 7
265 2 2
266 7 7
267 6 6
268 6 6
269 2 2
270 2 2
275 1 1
276 1 1
285 11 11
286 21 21
287 18 18
288 23 23
289 16 16
290 10 10
291 11 11
292 7 7
293 3 3
294 2 2
295 1 1
297 1 1
301 1 1
302 1 1
303 2 2
305 2 2
308 2 2
309 1 1
311 1 1
315 1 1
320 7 7
321 268 268
322 37 37
323 510 510
324 65 65
325 346 346
326 48 48
327 142 142
328 16 16
329 26 26
330 2 2
331 3 3
333 1 1
336 70 70
337 4 4
338 123 123
339 16 16
340 92 92
341 9 9
342 28 28
343 3 3
344 7 7
//
system version 2.2.8-SNAPSHOT