ACCESSION: MSBNK-Waters-WA000059
RECORD_TITLE: Clomeprop; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Clomeprop
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₅Cl₂NO₂
CH$EXACT_MASS: 323.04798
CH$SMILES: O=C(Nc(c2)cccc2)C(C)Oc(c1)c(Cl)c(C)c(Cl)c1
CH$IUPAC: InChI=1S/C16H15Cl2NO2/c1-10-13(17)8-9-14(15(10)18)21-11(2)16(20)19-12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,19,20)
CH$LINK: CAS 84496-56-0
CH$LINK: INCHIKEY BDQWWOHKFDSADC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0058198

AC$INSTRUMENT: QuattroPremier XE, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 324
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0596-5900000000-348cc416cff072e7cc38
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  55 31 31
  56 67 67
  66 51 51
  72 24 24
  77 239 239
  78 86 86
  80 8 8
  90 447 447
  93 678 678
  94 114 114
  95 8 8
  103 470 470
  105 635 635
  106 35 35
  115 8 8
  118 102 102
  120 999 999
  121 20 20
  123 24 24
  125 12 12
  130 67 67
  133 63 63
  134 8 8
  139 86 86
  140 12 12
  148 357 357
  149 24 24
  159 59 59
  166 8 8
  168 71 71
  175 8 8
  203 8 8
//