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
//