ACCESSION: MSBNK-Athens_Univ-AU260104
RECORD_TITLE: Azinphos methyl; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.945 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$FOCUSED_ION: BASE_PEAK 318.0128
MS$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$SPLASH: splash10-001i-0900000000-547fba0ad87a9c9a0e19
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.9811 C4HN2OS+ 5 124.9804 5.17
  125.9835 C3[13]CHN2OS+ 1 125.9843 -6.24
  126.9759 C4HN2O[34]S+ 1 126.9768 -6.53
  132.0432 C8H6NO+ 4 132.0444 -9.03
  133.0466 C7[13]CH6NO+ 1 133.0483 -13.09
  134.0512 C6[13]C2H6NO+ 1 134.0516 -3.07
  137.0035 C5H3N3S+ 6 137.0042 -5.55
  142.991 C4H3N2O2S+ 7 142.991 0.01
  144.9853 C4H3N2O2[34]S+ 1 144.9873 -13.78
  150.0534 C8H8NO2+ 4 150.055 -10.34
  151.9918 C5H2N3OS+ 6 151.9913 3.56
  160.0488 C7H13PS+ 4 160.047 11.26
  161.0515 C6[13]CH13PS+ 1 161.0509 3.48
  167.0141 C6H5N3OS+ 7 167.0148 -3.81
  167.9675 C6H3NOPS+ 6 167.9667 4.42
  170.9683 C5H3N2OS2+ 5 170.9681 0.82
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  124.9811 16532 198
  125.9835 816 9
  126.9759 768 9
  132.0432 83096 999
  133.0466 7592 91
  134.0512 444 5
  137.0035 864 10
  142.991 12836 154
  144.9853 528 6
  150.0534 4092 49
  151.9918 1136 13
  160.0488 3884 46
  161.0515 420 5
  167.0141 1676 20
  167.9675 660 7
  170.9683 1820 21
//