MassBank Record: WA000019



 Isoxaflutole; LC-ESI-QQ; MS2; CE:50 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: Copyright 2007-2011 Nihon Waters K.K.

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$LINK: CAS 141112-29-0
AC$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 //