ACCESSION: MSBNK-Eawag-EQ01130509
RECORD_TITLE: Pyridaphenthion; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11305

CH$NAME: Pyridaphenthion
CH$NAME: 6-diethoxyphosphinothioyloxy-2-phenylpyridazin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₇N₂O₄PS
CH$EXACT_MASS: 340.0647
CH$SMILES: CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3
CH$LINK: CAS 119-12-0
CH$LINK: CHEBI 38881
CH$LINK: KEGG C18762
CH$LINK: PUBCHEM CID:8381
CH$LINK: INCHIKEY CXJSOEPQXUCJSA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8078

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-369
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.373 min

MS$FOCUSED_ION: BASE_PEAK 341.0719
MS$FOCUSED_ION: PRECURSOR_M/Z 341.0719
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-014i-9000000000-edb97223ed484c05853e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 2 50.0151 2.23
  51.023 C4H3+ 1 51.0229 1
  52.0183 C3H2N+ 1 52.0182 1.63
  53.0024 C3HO+ 1 53.0022 3.3
  53.0386 C4H5+ 2 53.0386 1.27
  55.018 C3H3O+ 1 55.0178 2.93
  64.9788 H2O2P+ 1 64.9787 1.03
  65.0386 C5H5+ 2 65.0386 0.66
  75.023 C6H3+ 2 75.0229 1.38
  77.0386 C6H5+ 2 77.0386 0.94
  78.9402 OPS+ 1 78.9402 0.03
  80.0133 H5N2OP+ 2 80.0134 -1.83
  80.0496 C5H6N+ 2 80.0495 1.37
  89.0387 C7H5+ 2 89.0386 1.88
  91.0418 C2H8N2P+ 2 91.042 -1.66
  93.0574 C6H7N+ 2 93.0573 1.59
  95.049 C6H7O+ 2 95.0491 -1.25
  96.9508 H2O2PS+ 1 96.9508 0.61
  105.0448 C6H5N2+ 1 105.0447 0.34
  114.9612 H4O3PS+ 1 114.9613 -0.72
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  50.0152 4449210 114
  51.023 14814837 380
  52.0183 2337805.8 60
  53.0024 714757.7 18
  53.0386 2455818.8 63
  55.018 967621 24
  64.9788 15367057 394
  65.0386 38919740 999
  75.023 1087109.2 27
  77.0386 6874941 176
  78.9402 7333924 188
  80.0133 962068.1 24
  80.0496 1916028.8 49
  89.0387 3624792.8 93
  91.0418 710148.9 18
  93.0574 1443220.5 37
  95.049 1757063.4 45
  96.9508 4753274.5 122
  105.0448 2041344.2 52
  114.9612 1754995 45
//