ACCESSION: MSBNK-UFZ-WANA015325AF82PH
RECORD_TITLE: Pyrazophos; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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$EXACT_MASS: 373.08612837
CH$SMILES: CCOC(=O)C1=CN2N=C(OP(=S)(OCC)OCC)C=C2N=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$LINK: CHEMSPIDER
24247
CH$LINK: COMPTOX
DTXSID7042352
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.777 min
MS$FOCUSED_ION: BASE_PEAK 374.0945
MS$FOCUSED_ION: PRECURSOR_M/Z 374.0934
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10574441
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-01oy-2900000000-4664b65a47186c86113c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.9787 H2O2P+ 1 64.9787 -0.08
66.0339 C4H4N+ 2 66.0338 0.94
68.0132 C3H2NO+ 1 68.0131 1.26
68.0495 C4H6N+ 2 68.0495 0.24
78.0339 C5H4N+ 2 78.0338 0.93
80.0132 C4H2NO+ 2 80.0131 1.43
80.9738 H2O3P+ 1 80.9736 2.07
82.0289 C4H4NO+ 2 82.0287 1.61
95.0607 CH10N3P+ 2 95.0607 -0.26
96.951 H2O2PS+ 1 96.9508 2.49
98.9844 H4O4P+ 1 98.9842 2.37
105.0451 C2H8N3P+ 3 105.045 0.43
106.0288 C6H4NO+ 2 106.0287 0.67
109.0399 CH8N3OP+ 2 109.0399 -0.5
110.0352 C4H4N3O+ 1 110.0349 3.19
112.0394 C5H6NO2+ 2 112.0393 1.26
113.9538 H3O3PS+ 1 113.9535 2.76
114.9616 H4O3PS+ 1 114.9613 2.35
120.0559 C6H6N3+ 2 120.0556 2.28
122.0716 H14N2O3S+ 2 122.072 -2.6
124.0507 C5H6N3O+ 1 124.0505 1.29
131.0483 C7H5N3+ 2 131.0478 3.6
133.0399 C3H8N3OP+ 3 133.0399 -0.69
133.064 C7H7N3+ 2 133.0634 4.24
137.0474 C3H10N2O2P+ 3 137.0474 0.04
160.0508 C8H6N3O+ 2 160.0505 1.44
165.0122 C3H8N3OPS+ 2 165.012 1.36
175.0378 C8H5N3O2+ 2 175.0376 0.97
177.0537 C2H13N2O5S+ 2 177.054 -1.73
181.007 C3H8N3O2PS+ 3 181.0069 0.39
183.0227 C3H10N3O2PS+ 3 183.0226 0.82
192.023 C8H6N3OS+ 2 192.0226 2.08
194.0565 C8H8N3O3+ 2 194.056 2.25
199.0165 C13HN3+ 3 199.0165 0.08
205.085 C4H17N2O5S+ 4 205.0853 -1.44
240.0167 C8H7N3O4P+ 3 240.0169 -0.53
256.0114 C12H4N2O5+ 3 256.0115 -0.21
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
64.9787 21896.2 147
66.0339 5722.7 38
68.0132 5159.5 34
68.0495 1492.1 10
78.0339 5172.8 34
80.0132 3807.2 25
80.9738 2659.2 17
82.0289 4296.2 29
95.0607 5963.3 40
96.951 74641.5 504
98.9844 9009.5 60
105.0451 5007.6 33
106.0288 1815.1 12
109.0399 3826.9 25
110.0352 2361.2 15
112.0394 2128.8 14
113.9538 26058.5 176
114.9616 88941.8 600
120.0559 39800.8 268
122.0716 3764.5 25
124.0507 1052.4 7
131.0483 4102.4 27
133.0399 3169.9 21
133.064 3039.9 20
137.0474 2957.5 19
160.0508 2144.1 14
165.0122 14145.3 95
175.0378 2369.3 16
177.0537 59975.3 405
181.007 19199.5 129
183.0227 32093.5 216
192.023 992.2 6
194.0565 147896.9 999
199.0165 1737.8 11
205.085 1324.4 8
240.0167 3535.6 23
256.0114 1138.6 7
//
