ACCESSION: MSBNK-Waters-WA000018
RECORD_TITLE: Isoxaflutole; 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$NAME: Isoxaflutole
CH$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 40 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$SPLASH: splash10-0fk9-0940000000-812f54a62b35fc6a6a13
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  100 12 12
  101 47 47
  107 8 8
  108 196 196
  109 47 47
  112 24 24
  113 8 8
  114 20 20
  115 51 51
  118 16 16
  120 74 74
  121 27 27
  126 16 16
  127 118 118
  128 59 59
  129 31 31
  131 39 39
  132 78 78
  133 16 16
  138 20 20
  139 27 27
  140 20 20
  144 161 161
  145 94 94
  146 27 27
  147 20 20
  148 35 35
  149 149 149
  150 8 8
  152 8 8
  156 12 12
  157 121 121
  158 67 67
  159 180 180
  160 384 384
  161 102 102
  162 8 8
  163 90 90
  164 278 278
  165 180 180
  167 12 12
  170 8 8
  171 67 67
  172 584 584
  173 86 86
  174 12 12
  175 47 47
  176 27 27
  177 317 317
  178 43 43
  179 31 31
  182 8 8
  187 74 74
  188 239 239
  189 192 192
  190 16 16
  193 223 223
  194 16 16
  203 16 16
  204 16 16
  219 141 141
  220 823 823
  221 255 255
  222 12 12
  236 8 8
  239 8 8
  250 55 55
  251 999 999
  252 67 67
//