ACCESSION: MSBNK-Eawag-EQ01130507
RECORD_TITLE: Pyridaphenthion; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-014i-9100000000-475c21df8054434a17f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.18
  52.0181 C3H2N+ 1 52.0182 -0.86
  53.0386 C4H5+ 1 53.0386 0.77
  64.9787 H2O2P+ 1 64.9787 0.33
  65.0386 C5H5+ 2 65.0386 0.31
  70.029 C3H4NO+ 1 70.0287 4.36
  77.0385 C6H5+ 2 77.0386 -0.54
  78.9402 OPS+ 1 78.9402 0.42
  80.0133 H5N2OP+ 2 80.0134 -0.98
  89.0386 C7H5+ 2 89.0386 0.34
  91.0419 C2H8N2P+ 2 91.042 -0.82
  91.0544 C7H7+ 2 91.0542 2.14
  92.0495 C6H6N+ 2 92.0495 0.43
  93.0573 C6H7N+ 2 93.0573 0.52
  95.0492 C6H7O+ 2 95.0491 0.44
  96.9508 H2O2PS+ 1 96.9508 0.3
  103.042 C3H8N2P+ 3 103.042 -0.03
  105.0448 C6H5N2+ 1 105.0447 1.14
  107.0604 C6H7N2+ 1 107.0604 0.62
  109.0108 C2H8NPS+ 2 109.011 -1.32
  113.0344 C4H5N2O2+ 1 113.0346 -0.94
  114.9613 H4O3PS+ 1 114.9613 -0.12
  116.0497 C4H9N2P+ 3 116.0498 -0.53
  117.0576 C8H7N+ 3 117.0573 2.81
  119.0602 C7H7N2+ 1 119.0604 -1.53
  130.0403 CH10N2O3S+ 1 130.0407 -2.55
  130.0649 C9H8N+ 2 130.0651 -1.74
  131.0492 C9H7O+ 2 131.0491 0.77
  143.0605 C9H7N2+ 2 143.0604 0.57
  144.0447 C5H9N2OP+ 3 144.0447 -0.07
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  51.0229 2096330.5 26
  52.0181 1324747.1 16
  53.0386 1969087.5 24
  64.9787 7081121.5 88
  65.0386 79510912 999
  70.029 839475.7 10
  77.0385 9207139 115
  78.9402 5057227.5 63
  80.0133 1869670.8 23
  89.0386 3285795.2 41
  91.0419 940441.6 11
  91.0544 1773459.6 22
  92.0495 24751282 310
  93.0573 3490219 43
  95.0492 2156208.8 27
  96.9508 20139744 253
  103.042 617438.6 7
  105.0448 2802447 35
  107.0604 1759083 22
  109.0108 988711.2 12
  113.0344 1035492.3 13
  114.9613 6750083 84
  116.0497 3482204.2 43
  117.0576 1400748.5 17
  119.0602 944060.4 11
  130.0403 1088403.2 13
  130.0649 1103262.9 13
  131.0492 713090.4 8
  143.0605 3171506.5 39
  144.0447 1136066.6 14
//