ACCESSION: MSBNK-LCSB-LU068506
RECORD_TITLE: Pyrazophos; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 685
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9797
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9795
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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=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$LINK: CHEMSPIDER
24247
AC$INSTRUMENT: Q Exactive 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 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.878 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 374.0934
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13025105.75
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-03fv-3900000000-dd1dad82958d240a4c2a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 2 51.0229 0.6
52.0181 C3H2N+ 1 52.0182 -1.27
53.0022 C3HO+ 1 53.0022 -0.7
54.0338 C3H4N+ 1 54.0338 -0.01
55.0178 C3H3O+ 1 55.0178 -0.58
55.0291 C2H3N2+ 1 55.0291 0.06
56.0495 C3H6N+ 1 56.0495 0.23
61.0106 C2H5S+ 1 61.0106 -0.08
64.9786 H2O2P+ 1 64.9787 -0.72
65.0385 C5H5+ 2 65.0386 -0.96
66.0338 C4H4N+ 2 66.0338 -0.96
67.0178 C4H3O+ 2 67.0178 -1.04
67.029 C3H3N2+ 1 67.0291 -0.85
67.0415 C4H5N+ 2 67.0417 -1.69
68.013 C3H2NO+ 1 68.0131 -0.8
68.0494 C4H6N+ 2 68.0495 -1.15
70.0287 C3H4NO+ 1 70.0287 -0.85
71.0126 C3H3O2+ 1 71.0128 -1.53
74.0964 C4H12N+ 2 74.0964 -0.1
78.0338 C5H4N+ 2 78.0338 -0.43
78.9402 OPS+ 1 78.9402 -0.51
78.9943 CH4O2P+ 1 78.9943 0.1
79.0291 C4H3N2+ 2 79.0291 0.15
80.013 C4H2NO+ 2 80.0131 -0.68
80.0368 C4H4N2+ 2 80.0369 -0.65
80.0494 C5H6N+ 2 80.0495 -0.5
81.0447 C4H5N2+ 2 81.0447 -0.29
82.0288 C4H4NO+ 2 82.0287 0.21
82.0525 C4H6N2+ 2 82.0525 -0.42
82.9892 H4O3P+ 1 82.9893 -0.6
83.0127 C4H3O2+ 2 83.0128 -0.78
83.0604 C4H7N2+ 2 83.0604 0.27
84.0444 C4H6NO+ 2 84.0444 0.02
92.0368 C5H4N2+ 2 92.0369 -1.14
92.0494 C6H6N+ 3 92.0495 -0.43
93.0447 C5H5N2+ 2 93.0447 0.12
94.0287 C5H4NO+ 2 94.0287 0.04
94.0652 C6H8N+ 3 94.0651 0.35
95.0604 C5H7N2+ 2 95.0604 -0.25
96.0444 C5H6NO+ 2 96.0444 0.4
96.9508 H2O2PS+ 1 96.9508 0.3
97.0396 C4H5N2O+ 2 97.0396 -0.19
98.9842 H4O4P+ 1 98.9842 -0.16
99.0553 C4H7N2O+ 2 99.0553 -0.13
100.0393 C4H6NO2+ 2 100.0393 -0.34
104.0368 C6H4N2+ 3 104.0369 -1.16
105.0447 C6H5N2+ 3 105.0447 -0.1
106.0288 C6H4NO+ 3 106.0287 0.57
106.0525 C6H6N2+ 3 106.0525 -0.57
107.0239 C5H3N2O+ 2 107.024 -0.59
107.0604 C6H7N2+ 3 107.0604 0.33
108.0318 C5H4N2O+ 2 108.0318 0.3
108.0444 C6H6NO+ 3 108.0444 -0.08
109.0048 C2H6O3P+ 3 109.0049 -0.76
109.0396 C5H5N2O+ 2 109.0396 -0.01
110.0237 C5H4NO2+ 2 110.0237 0.28
110.0349 C4H4N3O+ 2 110.0349 -0.23
110.06 C6H8NO+ 3 110.06 -0.07
111.0316 C5H5NO2+ 2 111.0315 1.34
111.0553 C5H7N2O+ 2 111.0553 -0.29
112.0393 C5H6NO2+ 2 112.0393 -0.06
112.9998 CH6O4P+ 2 112.9998 -0.31
113.9535 H3O3PS+ 1 113.9535 0.31
114.9613 H4O3PS+ 1 114.9613 -0.19
119.024 C6H3N2O+ 4 119.024 0.11
120.0556 C6H6N3+ 5 120.0556 -0.22
121.0396 C6H5N2O+ 4 121.0396 -0.39
122.0236 C6H4NO2+ 3 122.0237 -0.12
122.0712 C6H8N3+ 5 122.0713 -0.58
123.0551 C6H7N2O+ 4 123.0553 -1.18
124.0393 C6H6NO2+ 3 124.0393 -0.29
124.0507 C5H6N3O+ 4 124.0505 1.03
126.0423 C5H6N2O2+ 3 126.0424 -0.64
127.0501 C5H7N2O2+ 3 127.0502 -0.96
128.0342 C5H6NO3+ 2 128.0342 -0.17
128.0452 C4H6N3O2+ 3 128.0455 -1.86
128.9769 CH6O3PS+ 3 128.977 -0.6
130.0399 C7H4N3+ 5 130.04 -0.53
130.9561 H4O4PS+ 1 130.9562 -1.3
131.0107 CH8O5P+ 4 131.0104 2.27
131.0239 C7H3N2O+ 4 131.024 -0.81
131.0478 C7H5N3+ 5 131.0478 0.31
131.0602 C8H7N2+ 4 131.0604 -1.46
132.0556 C7H6N3+ 5 132.0556 -0.02
132.9605 C2H2N2OPS+ 2 132.962 -10.93
132.9719 H6O4PS+ 3 132.9719 -0.31
133.0397 C7H5N2O+ 4 133.0396 0.16
133.0634 C7H7N3+ 5 133.0634 0.01
134.0474 C7H6N2O+ 4 134.0475 -0.5
135.0429 C6H5N3O+ 5 135.0427 1.02
137.0168 C6H5N2S+ 4 137.0168 0.06
137.0345 C6H5N2O2+ 4 137.0346 -0.25
138.0551 C7H8NO2+ 3 138.055 1.08
138.0665 C6H8N3O+ 5 138.0662 2.16
139.0502 C6H7N2O2+ 4 139.0502 -0.32
146.9875 CH8O4PS+ 4 146.9875 -0.14
148.0505 C7H6N3O+ 5 148.0505 -0.5
149.0345 C7H5N2O2+ 4 149.0346 -0.23
149.0582 C7H7N3O+ 6 149.0584 -1.29
150.0662 C7H8N3O+ 5 150.0662 -0.15
151.05 C7H7N2O2+ 5 151.0502 -1.1
152.0456 C6H6N3O2+ 4 152.0455 0.75
152.0579 C7H8N2O2+ 5 152.058 -0.77
153.0659 C7H9N2O2+ 4 153.0659 0.15
155.0451 C6H7N2O3+ 3 155.0451 0.15
159.0427 C8H5N3O+ 7 159.0427 -0.26
160.0505 C8H6N3O+ 7 160.0505 -0.23
162.9959 C7H3N2OS+ 5 162.9961 -1.23
164.0454 C7H6N3O2+ 5 164.0455 -0.19
165.0117 C7H5N2OS+ 5 165.0117 -0.06
166.0611 C7H8N3O2+ 5 166.0611 -0.06
167.0452 C7H7N2O3+ 3 167.0451 0.63
169.0368 C7H7NO4+ 2 169.037 -0.84
169.0609 C3H12N3O3P+ 4 169.0611 -0.91
170.9636 C9O2P+ 4 170.963 3.03
172.9668 C2H6O5PS+ 5 172.9668 -0.07
175.0377 C8H5N3O2+ 5 175.0376 0.69
176.0454 C8H6N3O2+ 6 176.0455 -0.25
177.0295 C8H5N2O3+ 4 177.0295 0.23
177.0532 C8H7N3O2+ 6 177.0533 -0.58
178.061 C8H8N3O2+ 6 178.0611 -0.56
180.0765 C10H12O3+ 6 180.0781 -8.99
181.0066 C7H5N2O2S+ 7 181.0066 -0.19
182.014 C7H6N2O2S+ 8 182.0144 -2.35
183.0223 C7H7N2O2S+ 7 183.0223 0.02
190.0068 C8H4N3OS+ 8 190.007 -0.61
192.0225 C8H6N3OS+ 8 192.0226 -0.64
193.0487 C8H7N3O3+ 4 193.0482 2.72
194.056 C8H8N3O3+ 3 194.056 0.06
196.9667 C4H6O5PS+ 6 196.9668 -0.73
199.0172 C7H7N2O3S+ 7 199.0172 -0.15
207.0097 C8H5N3O2S+ 8 207.0097 -0.05
208.0717 C9H10N3O3+ 3 208.0717 0.1
210.0333 C8H8N3O2S+ 8 210.0332 0.83
213.0329 C8H9N2O3S+ 8 213.0328 0.28
222.0065 C8H5N3O3P+ 5 222.0063 0.75
222.9698 C5H6NO5PS+ 7 222.9699 -0.47
240.0165 C12H4N2O4+ 5 240.0166 -0.08
256.0113 C12H4N2O5+ 6 256.0115 -0.6
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
51.023 3667 1
52.0181 14270.3 7
53.0022 51911.8 26
54.0338 128445.6 66
55.0178 25078.6 12
55.0291 5285.6 2
56.0495 110431.6 57
61.0106 8632.8 4
64.9786 509128.6 262
65.0385 69409 35
66.0338 209978.7 108
67.0178 47892.1 24
67.029 16840.9 8
67.0415 27555.8 14
68.013 261877.3 135
68.0494 67578.6 34
70.0287 56647.5 29
71.0126 10047.2 5
74.0964 6159.7 3
78.0338 134380.3 69
78.9402 14942.3 7
78.9943 29457.6 15
79.0291 14335.2 7
80.013 129664 66
80.0368 8175 4
80.0494 23042.5 11
81.0447 117537.5 60
82.0288 45661.9 23
82.0525 8711.8 4
82.9892 12022.6 6
83.0127 22016 11
83.0604 9495 4
84.0444 21456.9 11
92.0368 5410.5 2
92.0494 98856.7 51
93.0447 776466.4 400
94.0287 451002.2 232
94.0652 23941.8 12
95.0604 165148.7 85
96.0444 28309.2 14
96.9508 46491 24
97.0396 17310.4 8
98.9842 355242.5 183
99.0553 60217.4 31
100.0393 71650.1 36
104.0368 16084.3 8
105.0447 105318.2 54
106.0288 47420.7 24
106.0525 17647.7 9
107.0239 12362.2 6
107.0604 3856 1
108.0318 17733.7 9
108.0444 10656 5
109.0048 10965 5
109.0396 54060.5 27
110.0237 14462.8 7
110.0349 38169.6 19
110.06 36860.6 19
111.0316 20417.5 10
111.0553 187547.4 96
112.0393 93349.3 48
112.9998 11222.3 5
113.9535 205340.9 106
114.9613 1934947.8 999
119.024 25210.8 13
120.0556 655154.6 338
121.0396 438259.9 226
122.0236 6117.9 3
122.0712 38408 19
123.0551 14424.9 7
124.0393 18179.7 9
124.0507 22358.3 11
126.0423 12320.8 6
127.0501 6765.6 3
128.0342 5724.8 2
128.0452 15739.9 8
128.9769 78808.2 40
130.0399 47372.3 24
130.9561 17313.4 8
131.0107 5479.4 2
131.0239 36986 19
131.0478 80013.6 41
131.0602 5677.8 2
132.0556 12719.9 6
132.9605 19743.4 10
132.9719 14633.5 7
133.0397 27536.8 14
133.0634 32456.2 16
134.0474 30024.3 15
135.0429 4689.3 2
137.0168 27092 13
137.0345 27580.2 14
138.0551 5025.5 2
138.0665 11680.3 6
139.0502 583592.5 301
146.9875 22946.2 11
148.0505 1500131.2 774
149.0345 185233.6 95
149.0582 24934.7 12
150.0662 54759 28
151.05 5591.6 2
152.0456 6789.5 3
152.0579 31452.6 16
153.0659 7739.5 3
155.0451 18362.7 9
159.0427 327181.7 168
160.0505 62372.3 32
162.9959 6783.7 3
164.0454 5209.5 2
165.0117 189967.6 98
166.0611 766949.4 395
167.0452 9945.2 5
169.0368 35364.3 18
169.0609 3160.9 1
170.9636 5799.6 2
172.9668 3088.7 1
175.0377 23028.3 11
176.0454 1300669.6 671
177.0295 127381.4 65
177.0532 424621.8 219
178.061 78896.9 40
180.0765 34225.4 17
181.0066 54952.7 28
182.014 3936.4 2
183.0223 184938.9 95
190.0068 4368.5 2
192.0225 5284.3 2
193.0487 4134.6 2
194.056 532604.4 274
196.9667 3471.4 1
199.0172 83454.1 43
207.0097 13075.7 6
208.0717 39403.8 20
210.0333 4662.2 2
213.0329 17565.7 9
222.0065 10833.7 5
222.9698 7934.2 4
240.0165 15315.4 7
256.0113 6527.3 3
//
