ACCESSION: MSBNK-Eawag-EQ01130504
RECORD_TITLE: Pyridaphenthion; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-000l-4920000000-7f1cf2c01de1535814ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0495 C6H6N+ 2 92.0495 -0.07
  93.0572 C6H7N+ 2 93.0573 -1.36
  96.9508 H2O2PS+ 1 96.9508 0.38
  109.011 C2H8NPS+ 2 109.011 0.01
  110.9665 CH4O2PS+ 1 110.9664 1.17
  111.9851 C4H2NOS+ 2 111.9852 -0.69
  114.9614 H4O3PS+ 1 114.9613 0.48
  116.0497 C4H9N2P+ 3 116.0498 -0.47
  119.0607 C7H7N2+ 2 119.0604 2.57
  124.9821 C2H6O2PS+ 1 124.9821 0.17
  143.0603 C9H7N2+ 1 143.0604 -0.71
  144.0445 C9H6NO+ 3 144.0444 0.71
  147.055 C8H7N2O+ 1 147.0553 -1.97
  159.0677 C10H9NO+ 2 159.0679 -1.14
  160.052 C10H8O2+ 3 160.0519 0.54
  161.0708 C9H9N2O+ 1 161.0709 -1.08
  171.0554 C10H7N2O+ 2 171.0553 0.8
  172.0392 C10H6NO2+ 2 172.0393 -0.47
  177.0486 C9H9N2S+ 1 177.0481 2.67
  188.0162 C10H6NOS+ 2 188.0165 -1.42
  189.0659 C10H9N2O2+ 1 189.0659 0.2
  205.0431 C10H9N2OS+ 1 205.043 0.67
  266.9988 C10H8N2O3PS+ 2 266.9988 0.14
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  92.0495 53801508 526
  93.0572 1991899.4 19
  96.9508 18286846 178
  109.011 1309786.1 12
  110.9665 1074854.6 10
  111.9851 710528.1 6
  114.9614 6782121.5 66
  116.0497 795855.8 7
  119.0607 1229393.1 12
  124.9821 1000402.6 9
  143.0603 11264941 110
  144.0445 2862322.8 27
  147.055 942204.6 9
  159.0677 1361090.4 13
  160.052 673151.6 6
  161.0708 626502.3 6
  171.0554 8711432 85
  172.0392 5793908.5 56
  177.0486 1345738.8 13
  188.0162 1645642.2 16
  189.0659 102142664 999
  205.0431 33250598 325
  266.9988 1256773.4 12
//