ACCESSION: MSBNK-Eawag-EQ01130505
RECORD_TITLE: Pyridaphenthion; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0006-9600000000-cb78f26e71252cb551dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 2 65.0386 0.66
70.0287 C3H4NO+ 1 70.0287 -0.87
92.0495 C6H6N+ 2 92.0495 0.18
93.0335 C6H5O+ 2 93.0335 -0.16
93.0572 C6H7N+ 2 93.0573 -0.71
96.9508 H2O2PS+ 1 96.9508 0.14
102.001 C3H4NOS+ 1 102.0008 1.45
104.0498 C3H9N2P+ 3 104.0498 0.44
109.011 C2H8NPS+ 2 109.011 -0.06
109.0522 C6H7NO+ 2 109.0522 0.03
110.9665 CH4O2PS+ 1 110.9664 0.89
111.9852 C4H2NOS+ 2 111.9852 0.54
114.9614 H4O3PS+ 1 114.9613 0.54
116.0497 C4H9N2P+ 3 116.0498 -0.8
119.0603 C7H7N2+ 1 119.0604 -0.31
130.0646 C9H8N+ 1 130.0651 -3.73
143.0605 C9H7N2+ 2 143.0604 0.89
144.0446 C5H9N2OP+ 3 144.0447 -0.92
144.0678 C9H8N2+ 1 144.0682 -3.04
146.0602 C5H11N2OP+ 3 146.0604 -1.32
147.0552 C8H7N2O+ 1 147.0553 -0.73
159.0679 C10H9NO+ 3 159.0679 -0.08
160.022 C5H9N2PS+ 2 160.0219 1.17
161.0708 C9H9N2O+ 1 161.0709 -1.08
171.0553 C10H7N2O+ 2 171.0553 0.09
172.0395 C10H6NO2+ 2 172.0393 0.86
177.0479 C9H9N2S+ 1 177.0481 -1.12
188.0167 C6H9N2OPS+ 2 188.0168 -0.64
189.0659 C10H9N2O2+ 1 189.0659 0.44
205.0433 C10H9N2OS+ 1 205.043 1.27
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
65.0386 17226106 204
70.0287 683749.1 8
92.0495 84061664 999
93.0335 2140095.8 25
93.0572 2377174 28
96.9508 25292636 300
102.001 895440.2 10
104.0498 1537659 18
109.011 2782032 33
109.0522 1609061.4 19
110.9665 1489542.9 17
111.9852 1364198.1 16
114.9614 7934657 94
116.0497 2281069 27
119.0603 1332104.5 15
130.0646 774616.1 9
143.0605 13841244 164
144.0446 10253362 121
144.0678 958583.2 11
146.0602 940542.4 11
147.0552 1161626.6 13
159.0679 1281550.9 15
160.022 1548247.1 18
161.0708 1122642 13
171.0553 5654388.5 67
172.0395 6035611 71
177.0479 2192493.8 26
188.0167 892387.3 10
189.0659 30156798 358
205.0433 6644999.5 78
//
