ACCESSION: MSBNK-Waters-WA000021
RECORD_TITLE: Isoxaflutole; LC-ESI-QQ; MS2; CE:70 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 70 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$SPLASH: splash10-0006-0900000000-da61b395667b3e1d11f6
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  101 306 306
  103 8 8
  106 12 12
  107 31 31
  108 39 39
  109 176 176
  110 47 47
  111 8 8
  112 239 239
  113 168 168
  114 27 27
  115 94 94
  116 8 8
  117 8 8
  118 78 78
  119 215 215
  120 51 51
  121 24 24
  123 8 8
  124 110 110
  125 513 513
  126 24 24
  127 63 63
  128 24 24
  129 31 31
  131 24 24
  132 333 333
  133 78 78
  136 12 12
  137 35 35
  138 16 16
  140 20 20
  141 106 106
  142 114 114
  143 991 991
  144 999 999
  145 110 110
  146 8 8
  152 8 8
  154 12 12
  155 8 8
  157 133 133
  158 16 16
  160 55 55
  161 27 27
  162 8 8
  163 16 16
  164 47 47
  169 16 16
  170 8 8
  171 31 31
  172 106 106
  173 8 8
  176 24 24
  183 12 12
  196 12 12
  204 8 8
  211 8 8
//