ACCESSION: MSBNK-UFZ-WANA000611C9CFPH
RECORD_TITLE: Azinphos methyl; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 10.764 min

MS$FOCUSED_ION: BASE_PEAK 339.9961
MS$FOCUSED_ION: PRECURSOR_M/Z 318.013
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2109922.75
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$SPLASH: splash10-00dl-0900000000-bccfcd8e0f0939078d86
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0389 C2H8NP+ 2 77.0389 -0.15
  78.9947 CH4O2P+ 1 78.9943 4.72
  104.0501 CH12O3S+ 2 104.0502 -1.03
  105.034 C3H8NOP+ 2 105.0338 1.71
  124.9826 C2H6O2PS+ 1 124.9821 4.37
  132.045 C4H9N2OP+ 2 132.0447 2.15
  135.0446 C4H10NO2P+ 2 135.0444 1.81
  142.9933 C2H8O3PS+ 1 142.9926 4.48
  148.0224 C2H12O3S2+ 2 148.0222 1.39
  157.0089 C3H10O3PS+ 1 157.0083 4.1
  167.0169 C4H10NO2PS+ 2 167.0164 2.48
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  77.0389 1716.9 18
  78.9947 2556.8 27
  104.0501 4426.9 48
  105.034 4135.3 45
  124.9826 91475.2 999
  132.045 19136.6 208
  135.0446 1016.5 11
  142.9933 49321.2 538
  148.0224 910.2 9
  157.0089 1493.8 16
  167.0169 14315.2 156
//