ACCESSION: MSBNK-Waters-WA000019
RECORD_TITLE: Isoxaflutole; LC-ESI-QQ; MS2; CE:50 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 50 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$SPLASH: splash10-022c-0900000000-9eec1b05ee6ce3d111af
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  101 337 337
  102 8 8
  107 35 35
  108 133 133
  109 294 294
  110 71 71
  111 12 12
  112 12 12
  113 192 192
  114 27 27
  115 172 172
  116 8 8
  118 27 27
  119 196 196
  120 235 235
  121 27 27
  122 8 8
  124 8 8
  125 59 59
  127 157 157
  128 8 8
  129 106 106
  130 12 12
  131 8 8
  132 188 188
  133 94 94
  134 8 8
  139 35 35
  140 47 47
  141 16 16
  142 20 20
  143 239 239
  144 999 999
  145 188 188
  146 12 12
  147 51 51
  148 71 71
  149 168 168
  156 35 35
  157 165 165
  158 39 39
  159 235 235
  160 388 388
  161 94 94
  163 255 255
  164 407 407
  165 192 192
  171 188 188
  172 799 799
  173 31 31
  174 8 8
  175 12 12
  176 67 67
  177 47 47
  178 35 35
  179 12 12
  182 12 12
  187 8 8
  189 106 106
  190 24 24
  192 24 24
  193 39 39
  205 24 24
  214 8 8
  219 94 94
  220 584 584
  221 27 27
  236 8 8
  251 47 47
  252 16 16
//