ACCESSION: MSBNK-Eawag-EQ01139409
RECORD_TITLE: Pyrazophos; LC-ESI-QFT; MS2; CE: 180%; 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 11394
CH$NAME: Pyrazophos
CH$NAME: ethyl 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H20N3O5PS
CH$EXACT_MASS: 373.0861
CH$SMILES: CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C
CH$IUPAC: InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3
CH$LINK: CAS
13457-18-6
CH$LINK: CHEBI
81942
CH$LINK: KEGG
C18761
CH$LINK: PUBCHEM
CID:26033
CH$LINK: INCHIKEY
JOOMJVFZQRQWKR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
24247
AC$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 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-403
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 11.575 min
MS$FOCUSED_ION: BASE_PEAK 374.0932
MS$FOCUSED_ION: PRECURSOR_M/Z 374.0934
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$SPLASH: splash10-02t9-9000000000-0b5b4c6ea931063792e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -1
52.0182 C3H2N+ 1 52.0182 0.5
53.0022 C3HO+ 1 53.0022 0.42
54.0338 C3H4N+ 1 54.0338 -0.3
55.0178 C3H3O+ 1 55.0178 -0.43
56.0496 C3H6N+ 1 56.0495 2.25
62.963 O2P+ 1 62.963 -0.36
64.9787 H2O2P+ 1 64.9787 -0.23
65.0386 C5H5+ 1 65.0386 -0.24
66.0338 C4H4N+ 1 66.0338 -0.69
67.0179 C4H3O+ 2 67.0178 0.29
67.0418 C4H5N+ 2 67.0417 1.68
68.013 C3H2NO+ 1 68.0131 -0.83
68.0495 C4H6N+ 2 68.0495 0.17
70.0289 C3H4NO+ 1 70.0287 1.98
76.0181 C5H2N+ 1 76.0182 -1.36
78.034 C5H4N+ 2 78.0338 1.98
78.9402 OPS+ 1 78.9402 0.22
80.9737 H2O3P+ 1 80.9736 1.31
93.0446 C5H5N2+ 2 93.0447 -0.89
94.0289 C5H4NO+ 2 94.0287 1.64
96.9508 H2O2PS+ 1 96.9508 0.23
98.9844 H4O4P+ 1 98.9842 2.7
114.9615 H4O3PS+ 1 114.9613 1.11
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
51.0229 3186290 195
52.0182 4343756.5 266
53.0022 3030951.8 185
54.0338 3062795.8 187
55.0178 1237314 75
56.0496 1215406.9 74
62.963 1159244 71
64.9787 16307843 999
65.0386 1862694 114
66.0338 10336780 633
67.0179 4012660.5 245
67.0418 1978408 121
68.013 6368421 390
68.0495 1385723.2 84
70.0289 808264.2 49
76.0181 2414640.5 147
78.034 2128332.2 130
78.9402 7024946.5 430
80.9737 1822955.9 111
93.0446 3981680.2 243
94.0289 1807459.6 110
96.9508 4776469.5 292
98.9844 3628437.8 222
114.9615 2178699.2 133
//
