ACCESSION: MSBNK-Waters-WA000040
RECORD_TITLE: Oryzalin; LC-ESI-QQ; MS2; CE:40 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 40 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$SPLASH: splash10-00ls-0910000000-6c6e92fc9fbac18f34ff
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  101 110 110
  103 106 106
  105 337 337
  107 290 290
  109 98 98
  111 8 8
  113 12 12
  114 67 67
  116 756 756
  118 270 270
  119 188 188
  120 678 678
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  157 243 243
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  283 8 8
//