WA000020.txt

ACCESSION: WA000020
RECORD_TITLE: Isoxaflutole; LC-ESI-QQ; MS2; CE:60 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$NAME: Isoxaflutole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H12F3NO4S
CH$EXACT_MASS: 359.04391
CH$SMILES: FC(F)(F)c(c3)cc(S(C)(=O)=O)c(c3)C(=O)c(c2)c(on2)C(C1)C1
CH$IUPAC: InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3
CH$LINK: CAS 141112-29-0
CH$LINK: INCHIKEY OYIKARCXOQLFHF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5034723
AC$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 60 V
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 359.9
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0006-0900000000-c3df34b2911a332a0fc0
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  101 243 243
  102 8 8
  107 24 24
  108 161 161
  109 51 51
  110 16 16
  111 8 8
  112 43 43
  113 114 114
  114 74 74
  115 55 55
  118 16 16
  119 59 59
  120 161 161
  121 20 20
  124 118 118
  125 43 43
  127 90 90
  128 20 20
  129 31 31
  131 106 106
  132 106 106
  133 39 39
  136 8 8
  138 8 8
  139 8 8
  140 16 16
  141 47 47
  142 27 27
  143 157 157
  144 999 999
  145 184 184
  148 16 16
  149 12 12
  156 16 16
  157 47 47
  159 8 8
  160 94 94
  161 82 82
  162 8 8
  163 20 20
  164 215 215
  165 35 35
  167 8 8
  172 188 188
  173 12 12
  176 16 16
  178 20 20
  179 12 12
  189 12 12
  219 16 16
  220 47 47
//