ACCESSION: MSBNK-Eawag-EQ01130508
RECORD_TITLE: Pyridaphenthion; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-014i-9000000000-9466cac6c2d7ef851022
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.16
  51.0229 C4H3+ 1 51.0229 -0.2
  52.0183 C3H2N+ 1 52.0182 1.63
  53.0022 C3HO+ 1 53.0022 0.78
  53.0386 C4H5+ 2 53.0386 1.2
  64.9787 H2O2P+ 1 64.9787 0.44
  65.0386 C5H5+ 2 65.0386 0.43
  75.0228 C6H3+ 1 75.0229 -1.77
  77.0386 C6H5+ 2 77.0386 0.45
  78.9402 OPS+ 1 78.9402 0.32
  80.0133 H5N2OP+ 2 80.0134 -0.98
  80.0496 C5H6N+ 2 80.0495 1.66
  89.0386 C7H5+ 2 89.0386 0.25
  91.0419 C2H8N2P+ 3 91.042 -0.74
  91.0545 C7H7+ 2 91.0542 2.47
  92.0495 C6H6N+ 2 92.0495 0.01
  93.0573 C6H7N+ 2 93.0573 -0.38
  95.0491 C6H7O+ 2 95.0491 -0.77
  96.9508 H2O2PS+ 1 96.9508 0.61
  98.9844 H4O4P+ 1 98.9842 2.44
  103.0419 C3H8N2P+ 3 103.042 -0.18
  105.0449 C6H5N2+ 1 105.0447 1.5
  114.9616 H4O3PS+ 1 114.9613 2.67
  116.0496 C4H9N2P+ 3 116.0498 -1.32
  143.0611 C3H13NO3S+ 1 143.0611 0.54
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  50.0152 645281.3 9
  51.0229 9529584 135
  52.0183 1389280.8 19
  53.0022 1141455.9 16
  53.0386 2400645.8 34
  64.9787 13250470 188
  65.0386 70315528 999
  75.0228 1056665 15
  77.0386 11315778 160
  78.9402 10362440 147
  80.0133 1325007.5 18
  80.0496 2278638.8 32
  89.0386 5110441.5 72
  91.0419 979304.2 13
  91.0545 2007760.1 28
  92.0495 6135021.5 87
  93.0573 3157317.5 44
  95.0491 1994631.5 28
  96.9508 12439827 176
  98.9844 1164874.9 16
  103.0419 1016603.7 14
  105.0449 3457491.2 49
  114.9616 3304810.8 46
  116.0496 1207060.8 17
  143.0611 1078114.2 15
//