ACCESSION: MSBNK-Waters-WA002786
RECORD_TITLE: Chlorophacinone; LC-ESI-Q; MS; NEG; 60 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 60 V

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

PK$SPLASH: splash10-0fb9-0269000000-e4cd2d895db20119c63f
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  116 16 16
  136 8 8
  144 39 39
  145 204 204
  146 27 27
  161 12 12
  172 43 43
  183 266 266
  184 27 27
  185 8 8
  201 744 744
  202 106 106
  203 247 247
  204 31 31
  211 8 8
  213 8 8
  232 20 20
  265 255 255
  266 35 35
  267 20 20
  279 16 16
  293 35 35
  309 24 24
  319 43 43
  325 999 999
  326 200 200
  327 47 47
  339 145 145
  340 39 39
  341 8 8
  367 8 8
  373 278 278
  374 59 59
  375 94 94
  376 24 24
  397 86 86
  398 8 8
//