MassBank Record: PR010113



 Pentachlorophenol; GC-EI-TOF; MS; 1 TMS; BP:93 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: PUBCHEM 5570
AC$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 //