ACCESSION: MSBNK-UFZ-WANA0006237762PH
RECORD_TITLE: Azinphos methyl; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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: 317.005769874
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.747 min

MS$FOCUSED_ION: BASE_PEAK 339.9962
MS$FOCUSED_ION: PRECURSOR_M/Z 318.013
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3320069.75
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-00b9-5900000000-9fd244df16ac8b2febe8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0188 C2H6S+ 1 62.0185 4.55
  77.0389 C2H8NP+ 2 77.0389 0.01
  78.9947 CH4O2P+ 1 78.9943 4.1
  93.0103 C2H6O2P+ 1 93.01 2.8
  95.0497 C2H10NOP+ 1 95.0495 2.91
  104.05 CH12O3S+ 2 104.0502 -1.49
  105.0339 C3H8NOP+ 2 105.0338 0.97
  105.0452 H11NO3S+ 3 105.0454 -1.67
  124.9826 C2H6O2PS+ 1 124.9821 4.38
  130.0404 CH10N2O3S+ 2 130.0407 -2.28
  132.0448 C4H9N2OP+ 2 132.0447 0.43
  142.9932 C2H8O3PS+ 1 142.9926 3.96
  151.9935 C3H7NO2PS+ 1 151.993 3.65
  167.0164 C4H10NO2PS+ 2 167.0164 -0.27
  167.9709 C3H7NOPS2+ 1 167.9701 4.58
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  62.0188 1653.5 73
  77.0389 13130.3 583
  78.9947 22474.2 999
  93.0103 1612.9 71
  95.0497 2295.7 102
  104.05 5434.5 241
  105.0339 4695.8 208
  105.0452 11798.9 524
  124.9826 20758.4 922
  130.0404 4206.9 187
  132.0448 1703 75
  142.9932 11952 531
  151.9935 3418.7 151
  167.0164 1236.5 54
  167.9709 1444.5 64
//