ACCESSION: MSBNK-Athens_Univ-AU260101
RECORD_TITLE: Azinphos methyl; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2601

CH$NAME: Azinphos methyl
CH$NAME: Azinphos-methyl
CH$NAME: 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₂N₃O₃PS₂
CH$EXACT_MASS: 317.0057699
CH$SMILES: COP(=S)(OC)SCN1N=NC2=CC=CC=C2C1=O
CH$IUPAC: InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3
CH$LINK: CAS 86-50-0
CH$LINK: CHEBI 2953
CH$LINK: KEGG C11018
CH$LINK: PUBCHEM CID:2268
CH$LINK: INCHIKEY CJJOSEISRRTUQB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2181
CH$LINK: COMPTOX DTXSID3020122

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.895 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 318.0127
MS$FOCUSED_ION: PRECURSOR_M/Z 318.013
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03e9-0900000000-d79a0c14e672cd01bffc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.9809 H4N3OPS+ 5 124.9807 1.33
  132.0434 C8H6NO+ 4 132.0444 -7.35
  133.0464 C7[13]CH6NO+ 1 133.0483 -14.08
  142.991 C4H3N2O2S+ 7 142.991 0.38
  148.0208 H10N3O2S2+ 8 148.0209 -0.96
  150.0532 C8H8NO2+ 4 150.055 -11.81
  160.0493 C7H13PS+ 4 160.047 14.37
  161.052 C6[13]CH13PS+ 1 161.0509 6.68
  167.0148 C6H5N3OS+ 7 167.0148 0
  170.9684 CH6N3OPS2+ 5 170.9684 -0.39
  182.9913 C6H5N3S2+ 9 182.9919 -3.38
  260.9796 C7H8N3O2PS2+ 3 260.979 2.32
  261.9825 C6[13]CH8N3O2PS2+ 1 261.9829 -1.64
  262.9752 C7H8N3O2PS[34]S+ 1 262.9754 -0.56
  318.0115 C10H13N3O3PS2+ 1 318.013 -4.98
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  124.9809 22096 58
  132.0434 379048 999
  133.0464 26112 68
  142.991 11580 30
  148.0208 2136 5
  150.0532 11196 29
  160.0493 365608 963
  161.052 26880 70
  167.0148 10244 26
  170.9684 22080 58
  182.9913 2896 7
  260.9796 71920 189
  261.9825 8000 21
  262.9752 5720 15
  318.0115 3216 8
//