MassBank Record: WA000017



 Isoxaflutole; LC-ESI-QQ; MS2; CE:30 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA000017
RECORD_TITLE: Isoxaflutole; LC-ESI-QQ; MS2; CE:30 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 30 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: splash10-0udi-0190000000-d3f530ab92038c736da9 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 148 8 8 158 8 8 159 12 12 160 12 12 165 16 16 171 12 12 177 24 24 188 24 24 189 63 63 192 24 24 219 35 35 220 78 78 221 16 16 250 31 31 251 999 999 252 24 24 //