ACCESSION: MSBNK-UFZ-WANA0006213166PH
RECORD_TITLE: Azinphos methyl; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-00fu-3900000000-52c8c3d8c52d3aff2a43
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0185 C2H6S+ 1 62.0185 0.8
  77.0389 C2H8NP+ 2 77.0389 0.11
  78.9947 CH4O2P+ 1 78.9943 4.49
  93.0104 C2H6O2P+ 1 93.01 3.95
  95.0495 C2H10NOP+ 2 95.0495 0.18
  104.0501 CH12O3S+ 2 104.0502 -1.05
  105.034 C3H8NOP+ 2 105.0338 1.47
  105.0452 H11NO3S+ 3 105.0454 -1.74
  124.9826 C2H6O2PS+ 1 124.9821 4.63
  130.0406 CH10N2O3S+ 1 130.0407 -0.29
  132.045 C4H9N2OP+ 2 132.0447 2.4
  142.9933 C2H8O3PS+ 1 142.9926 4.82
  151.9934 C3H7NO2PS+ 2 151.993 2.84
  167.017 C4H10NO2PS+ 1 167.0164 3.38
  167.9702 C3H7NOPS2+ 2 167.9701 0.49
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  62.0185 2851.9 61
  77.0389 12127.2 261
  78.9947 23875.5 514
  93.0104 1891.1 40
  95.0495 2933.1 63
  104.0501 5858.8 126
  105.034 5346.6 115
  105.0452 8531.7 183
  124.9826 46353.7 999
  130.0406 5086.1 109
  132.045 3477.9 74
  142.9933 26001.2 560
  151.9934 2669.4 57
  167.017 4823.5 103
  167.9702 1591.5 34
//