ACCESSION: MSBNK-Eawag-EQ01130506
RECORD_TITLE: Pyridaphenthion; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0006-9200000000-9a3b1e31cb16d17dfbc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.19
  55.0179 C3H3O+ 1 55.0178 1.27
  65.0386 C5H5+ 2 65.0386 0.07
  70.0287 C3H4NO+ 1 70.0287 -1.2
  77.0386 C6H5+ 2 77.0386 0.45
  78.9402 OPS+ 1 78.9402 -0.45
  89.0384 C7H5+ 1 89.0386 -2.32
  91.0543 C7H7+ 2 91.0542 0.38
  92.0495 C6H6N+ 2 92.0495 0.1
  93.0334 C6H5O+ 2 93.0335 -0.65
  93.0573 C6H7N+ 2 93.0573 0.36
  95.0492 C6H7O+ 2 95.0491 0.84
  96.9508 H2O2PS+ 1 96.9508 -0.02
  105.0449 C6H5N2+ 1 105.0447 1.35
  107.0605 C6H7N2+ 2 107.0604 1.54
  109.0109 C2H8NPS+ 2 109.011 -0.76
  109.0522 C6H7NO+ 2 109.0522 0.24
  113.0346 C4H5N2O2+ 1 113.0346 0.27
  114.9615 H4O3PS+ 1 114.9613 1.21
  117.0569 C8H7N+ 1 117.0573 -3.58
  119.0605 C7H7N2+ 1 119.0604 0.77
  130.0408 CH10N2O3S+ 2 130.0407 0.85
  130.0653 C9H8N+ 3 130.0651 1.43
  143.0605 C9H7N2+ 2 143.0604 0.57
  144.0445 C9H6NO+ 3 144.0444 0.92
  146.0597 C5H11N2OP+ 2 146.0604 -4.56
  159.0677 C10H9NO+ 2 159.0679 -0.75
  160.0223 C5H9N2PS+ 2 160.0219 2.6
  160.0518 C10H8O2+ 3 160.0519 -0.32
  172.0393 C10H6NO2+ 2 172.0393 0.24
  189.0658 C10H9N2O2+ 1 189.0659 -0.28
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  53.0386 1595843.5 18
  55.0179 538957.7 6
  65.0386 45403676 534
  70.0287 983434 11
  77.0386 5743063 67
  78.9402 1842452.4 21
  89.0384 1081834.4 12
  91.0543 1545282.6 18
  92.0495 84900160 999
  93.0334 3893098.8 45
  93.0573 4367253.5 51
  95.0492 1269535.8 14
  96.9508 31406884 369
  105.0449 1927140.9 22
  107.0605 1522014.5 17
  109.0109 1647232 19
  109.0522 2473380.5 29
  113.0346 1275273.1 15
  114.9615 9569194 112
  117.0569 856591.6 10
  119.0605 2244220 26
  130.0408 986358.6 11
  130.0653 1185731.2 13
  143.0605 11555552 135
  144.0445 9072922 106
  146.0597 1231629 14
  159.0677 1060848.5 12
  160.0223 1196981 14
  160.0518 1194765.4 14
  172.0393 1981172.8 23
  189.0658 7211537 84
//