ACCESSION: MSBNK-Waters-WA002789
RECORD_TITLE: Chlorophacinone; LC-ESI-Q; MS; NEG; 15 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Chlorophacinone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₁₅ClO₃
CH$EXACT_MASS: 374.07097
CH$SMILES: Clc(c4)ccc(c4)C(c(c3)cccc3)C(=O)C(C(=O)1)C(=O)c(c2)c(ccc2)1
CH$IUPAC: InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H
CH$LINK: CAS 3691-35-8
CH$LINK: INCHIKEY UDHXJZHVNHGCEC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2032348

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 21.540 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 15 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-00fr-0139000000-10fcabb4221a80148031
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  107 8 8
  113 12 12
  114 8 8
  119 20 20
  128 12 12
  129 67 67
  130 12 12
  136 59 59
  147 12 12
  154 8 8
  156 16 16
  159 12 12
  161 8 8
  163 114 114
  169 71 71
  170 8 8
  182 12 12
  189 27 27
  192 8 8
  195 27 27
  198 31 31
  199 12 12
  202 12 12
  207 8 8
  208 8 8
  213 176 176
  226 8 8
  232 20 20
  238 20 20
  257 12 12
  265 603 603
  266 71 71
  267 16 16
  271 16 16
  273 20 20
  276 8 8
  280 16 16
  281 12 12
  286 12 12
  290 8 8
  293 82 82
  294 16 16
  296 8 8
  297 59 59
  298 12 12
  301 8 8
  306 16 16
  307 16 16
  308 12 12
  309 12 12
  320 8 8
  325 768 768
  326 67 67
  327 78 78
  328 35 35
  329 8 8
  333 20 20
  339 86 86
  340 12 12
  341 16 16
  351 16 16
  369 20 20
  373 999 999
  374 262 262
  375 357 357
  376 94 94
  377 74 74
  378 86 86
  379 8 8
  380 12 12
  381 16 16
  388 31 31
  389 16 16
  393 27 27
  396 8 8
  397 90 90
  399 16 16
//