ACCESSION: MSBNK-Athens_Univ-AU260105
RECORD_TITLE: Azinphos methyl; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 8.920 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$SPLASH: splash10-008c-0900000000-1af926d96f15ea4fe029
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.9809 C4HN2OS+ 5 124.9804 4.23
  125.9828 C3[13]CHN2OS+ 1 125.9843 -11.67
  126.9766 C4HN2O[34]S+ 1 126.9768 -1.38
  132.0434 C8H6NO+ 4 132.0444 -7.73
  133.0465 C7[13]CH6NO+ 1 133.0483 -13.83
  137.0043 C5H3N3S+ 7 137.0042 0.27
  142.9916 C4H3N2O2S+ 7 142.991 4.21
  143.9941 C3[13]CH3N2O2S+ 1 143.9949 -5.61
  144.9875 C4H3N2O2[34]S+ 1 144.9873 1.25
  150.0536 C8H8NO2+ 3 150.055 -8.99
  151.9913 C5H2N3OS+ 7 151.9913 0.21
  153.9876 C6H5NPS+ 8 153.9875 0.79
  167.0153 C6H5N3OS+ 7 167.0148 3.16
  167.9683 C5H2N3S2+ 7 167.9685 -0.86
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  124.9809 14068 850
  125.9828 584 35
  126.9766 732 44
  132.0434 16528 999
  133.0465 1776 107
  137.0043 928 56
  142.9916 10252 619
  143.9941 480 29
  144.9875 620 37
  150.0536 772 46
  151.9913 1948 117
  153.9876 612 36
  167.0153 1136 68
  167.9683 804 48
//