ACCESSION: MSBNK-Waters-WA000038
RECORD_TITLE: Oryzalin; LC-ESI-QQ; MS2; CE:20 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$NAME: Oryzalin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₈N₄O₆S
CH$EXACT_MASS: 346.09471
CH$SMILES: CCCN(CCC)c(c(N(=O)=O)1)c(N(=O)=O)cc(c1)S(N)(=O)=O
CH$IUPAC: InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)
CH$LINK: CAS 19044-88-3
CH$LINK: INCHIKEY UNAHYJYOSSSJHH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8024238

AC$INSTRUMENT: QuattroPremier XE, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 345.3
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0002-0249000000-51fa3e6f6ebf91f8384f
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  107 12 12
  118 12 12
  120 8 8
  133 12 12
  135 16 16
  145 8 8
  147 35 35
  149 12 12
  150 8 8
  157 8 8
  159 8 8
  161 16 16
  163 12 12
  171 12 12
  174 43 43
  176 20 20
  180 27 27
  182 24 24
  189 8 8
  191 24 24
  203 16 16
  212 8 8
  222 16 16
  227 12 12
  234 35 35
  238 12 12
  240 35 35
  256 8 8
  281 306 306
  282 20 20
  299 20 20
  345 999 999
  346 55 55
//