ACCESSION: MSBNK-Waters-WA002785
RECORD_TITLE: Chlorophacinone; LC-ESI-Q; MS; NEG; 75 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 75 V

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

PK$SPLASH: splash10-003r-0926000000-1ea1120559d7622b6f87
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  116 106 106
  117 16 16
  123 8 8
  144 31 31
  145 94 94
  146 8 8
  147 8 8
  170 47 47
  172 12 12
  183 999 999
  184 129 129
  185 59 59
  186 8 8
  197 20 20
  201 196 196
  202 27 27
  203 63 63
  204 8 8
  211 8 8
  225 20 20
  226 16 16
  232 12 12
  239 20 20
  240 8 8
  265 51 51
  293 24 24
  309 16 16
  319 12 12
  325 541 541
  326 102 102
  327 39 39
  328 8 8
  339 118 118
  340 24 24
  341 8 8
  367 16 16
  373 114 114
  374 24 24
  375 35 35
  376 12 12
  397 55 55
  398 12 12
//