ACCESSION: MSBNK-Waters-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: 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 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
//