ACCESSION: MSBNK-UFZ-WANA000625AF82PH
RECORD_TITLE: Azinphos methyl; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-004i-7900000000-b8d20f70f7824011db87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0389 C2H8NP+ 2 77.0389 0.11
  78.9947 CH4O2P+ 1 78.9943 4.49
  105.0453 H11NO3S+ 2 105.0454 -0.72
  124.9827 C2H6O2PS+ 1 124.9821 4.75
  130.0407 CH10N2O3S+ 2 130.0407 0.54
  142.9933 C2H8O3PS+ 1 142.9926 4.61
  151.9932 C3H7NO2PS+ 2 151.993 1.74
  167.9699 C3H7NOPS2+ 2 167.9701 -1.23
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  77.0389 6961.4 587
  78.9947 11845.3 999
  105.0453 6151.6 518
  124.9827 6826.4 575
  130.0407 2991.7 252
  142.9933 4881 411
  151.9932 1998 168
  167.9699 1126.6 95
//