ACCESSION: MSBNK-Eawag-EQ01130503
RECORD_TITLE: Pyridaphenthion; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-000i-0940000000-730bf08937788aa36db6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0495 C6H6N+ 2 92.0495 0.43
  96.9508 H2O2PS+ 1 96.9508 -0.02
  114.9615 H4O3PS+ 1 114.9613 1.27
  124.9821 C2H6O2PS+ 1 124.9821 0.42
  171.0555 C10H7N2O+ 3 171.0553 1.43
  187.0323 C10H7N2S+ 1 187.0324 -0.99
  188.0167 C6H9N2OPS+ 2 188.0168 -0.32
  189.066 C10H9N2O2+ 1 189.0659 0.77
  205.0432 C10H9N2OS+ 1 205.043 1.04
  217.0975 C12H13N2O2+ 1 217.0972 1.64
  233.0753 C12H13N2OS+ 2 233.0743 4.38
  266.9988 C10H8N2O3PS+ 2 266.9988 0.02
  285.009 C10H10N2O4PS+ 2 285.0093 -1.14
  313.0406 C12H14N2O4PS+ 1 313.0406 -0.17
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  92.0495 10061534 51
  96.9508 10647037 54
  114.9615 5296073.5 27
  124.9821 3826480.5 19
  171.0555 4082936 21
  187.0323 1589181.5 8
  188.0167 1548530.4 7
  189.066 194150528 999
  205.0432 89351720 459
  217.0975 1591433.2 8
  233.0753 1507336.1 7
  266.9988 3820158.8 19
  285.009 2932844.8 15
  313.0406 1543763.6 7
//