ACCESSION: MSBNK-LCSB-LU068504
RECORD_TITLE: Pyrazophos; LC-ESI-QFT; MS2; CE: 60; 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 9853
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9851
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 14983838.375
MS$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$SPLASH: splash10-002f-0910000000-f6da5d61b6b31d7e360b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0339 C3H4N+ 1 54.0338 0.49
61.0107 C2H5S+ 1 61.0106 0.8
64.9787 H2O2P+ 1 64.9787 -0.48
66.0339 C4H4N+ 2 66.0338 0.42
68.013 C3H2NO+ 1 68.0131 -2.04
68.0494 C4H6N+ 2 68.0495 -1.15
74.0964 C4H12N+ 2 74.0964 0
78.9943 CH4O2P+ 1 78.9943 -0.19
80.0132 C4H2NO+ 2 80.0131 1.42
81.9813 H3O3P+ 1 81.9814 -1.49
82.9892 H4O3P+ 1 82.9893 -0.6
92.0494 C6H6N+ 3 92.0495 -0.93
93.01 C2H6O2P+ 2 93.01 0.32
93.0448 C5H5N2+ 2 93.0447 0.53
94.0287 C5H4NO+ 2 94.0287 -0.69
95.0604 C5H7N2+ 2 95.0604 0.55
96.9508 H2O2PS+ 1 96.9508 -0.1
98.9663 H4O2PS+ 1 98.9664 -1.43
98.9842 H4O4P+ 1 98.9842 0.07
99.0553 C4H7N2O+ 2 99.0553 -0.13
100.0393 C4H6NO2+ 2 100.0393 0.34
109.0048 C2H6O3P+ 3 109.0049 -0.55
109.0397 C5H5N2O+ 2 109.0396 0.13
111.0554 C5H7N2O+ 3 111.0553 0.95
112.0393 C5H6NO2+ 2 112.0393 0.35
112.9999 CH6O4P+ 2 112.9998 0.9
113.9536 H3O3PS+ 1 113.9535 0.44
114.9613 H4O3PS+ 1 114.9613 0.01
120.0448 C3H9N2OP+ 3 120.0447 0.52
120.0556 C6H6N3+ 5 120.0556 0.1
121.0396 C6H5N2O+ 4 121.0396 -0.14
122.0713 C6H8N3+ 5 122.0713 -0.08
124.982 C2H6O2PS+ 3 124.9821 -0.54
128.9769 CH6O3PS+ 3 128.977 -0.6
130.9562 H4O4PS+ 1 130.9562 -0.36
131.0479 C7H5N3+ 5 131.0478 1.01
131.9641 H5O4PS+ 2 131.9641 -0.11
132.9607 C2H2N2OPS+ 2 132.962 -9.55
132.972 H6O4PS+ 3 132.9719 0.72
133.0396 C7H5N2O+ 4 133.0396 -0.18
133.0635 C7H7N3+ 5 133.0634 0.24
138.0663 C6H8N3O+ 5 138.0662 0.5
139.0502 C6H7N2O2+ 4 139.0502 0.01
141.9847 C2H7O3PS+ 4 141.9848 -0.41
142.9926 C2H8O3PS+ 4 142.9926 -0.28
145.9796 CH7O4PS+ 4 145.9797 -1
146.9876 CH8O4PS+ 4 146.9875 0.38
148.0505 C7H6N3O+ 5 148.0505 -0.29
149.0346 C7H5N2O2+ 4 149.0346 0.38
149.0584 C7H7N3O+ 5 149.0584 -0.07
150.0662 C7H8N3O+ 5 150.0662 -0.25
151.05 C7H7N2O2+ 5 151.0502 -1.3
152.0581 C7H8N2O2+ 4 152.058 0.63
159.0427 C8H5N3O+ 6 159.0427 0.22
160.0506 C8H6N3O+ 6 160.0505 0.62
164.0278 C7H6N3S+ 7 164.0277 0.63
165.0117 C7H5N2OS+ 5 165.0117 0.21
166.0611 C7H8N3O2+ 5 166.0611 0.21
167.0455 C3H10N3O3P+ 4 167.0454 0.32
172.9667 C2H6O5PS+ 5 172.9668 -0.69
175.0377 C8H5N3O2+ 5 175.0376 0.6
176.0455 C8H6N3O2+ 5 176.0455 0.18
177.0532 C8H7N3O2+ 6 177.0533 -0.32
178.0611 C8H8N3O2+ 6 178.0611 -0.22
180.0765 C10H12O3+ 6 180.0781 -8.66
180.0895 C9H12N2O2+ 5 180.0893 0.82
181.0066 C7H5N2O2S+ 7 181.0066 0.07
183.0223 C7H7N2O2S+ 7 183.0223 0.35
184.9673 C3H6O5PS+ 6 184.9668 2.59
190.007 C8H4N3OS+ 8 190.007 0.27
192.0227 C8H6N3OS+ 8 192.0226 0.4
194.0561 C8H8N3O3+ 3 194.056 0.22
199.0172 C7H7N2O3S+ 7 199.0172 0.23
205.0846 C10H11N3O2+ 7 205.0846 0.27
206.0925 C10H12N3O2+ 7 206.0924 0.6
208.0176 C8H6N3O2S+ 8 208.0175 0.56
208.0716 C9H10N3O3+ 3 208.0717 -0.2
209.038 C9H9N2O2S+ 8 209.0379 0.14
210.0332 C8H8N3O2S+ 8 210.0332 -0.04
211.0536 C9H11N2O2S+ 8 211.0536 0.19
212.0217 C11H4N2O3+ 4 212.0216 0.25
213.0329 C8H9N2O3S+ 8 213.0328 0.28
222.0873 C10H12N3O3+ 3 222.0873 -0.03
227.0483 C9H11N2O3S+ 8 227.0485 -0.85
236.0486 C10H10N3O2S+ 8 236.0488 -1.14
238.0645 C10H12N3O2S+ 8 238.0645 0.13
239.0093 C8H6N3O4P+ 6 239.009 1.21
241.0633 C10H13N2O3S+ 8 241.0641 -3.45
253.978 C12H2N2O3S+ 5 253.9781 -0.36
256.0119 C8H7N3O5P+ 6 256.0118 0.45
257.939 C11HNO3PS+ 2 257.9409 -7.36
268.9755 C12H2N2O4P+ 3 268.9747 3.18
271.989 C8H7N3O4PS+ 6 271.9889 0.07
274.022 C14H11O2PS+ 2 274.0212 2.9
303.9445 C12H3NO5PS+ 1 303.9464 -6.37
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
54.0339 7649.1 1
61.0107 10805.2 1
64.9787 231700.3 41
66.0339 13023.7 2
68.013 17392.6 3
68.0494 6306.7 1
74.0964 6741.8 1
78.9943 10042.1 1
80.0132 6870.6 1
81.9813 6123.2 1
82.9892 28175.2 5
92.0494 14018 2
93.01 205634.8 36
93.0448 28929.7 5
94.0287 27219.3 4
95.0604 12149.2 2
96.9508 35161.4 6
98.9663 20676.9 3
98.9842 80604.2 14
99.0553 14088.2 2
100.0393 14422.6 2
109.0048 16379.3 2
109.0397 11223.5 1
111.0554 13699.5 2
112.0393 10509.2 1
112.9999 5713.9 1
113.9536 533419.7 94
114.9613 1477512.1 262
120.0448 14500.1 2
120.0556 56253.2 10
121.0396 33393.7 5
122.0713 13860.1 2
124.982 6338.7 1
128.9769 56655.4 10
130.9562 50245.4 8
131.0479 12419.1 2
131.9641 7494.6 1
132.9607 11514.9 2
132.972 17625.9 3
133.0396 10399 1
133.0635 5759.5 1
138.0663 7210.3 1
139.0502 119547.5 21
141.9847 19693.1 3
142.9926 58179.9 10
145.9796 9193.7 1
146.9876 11580.3 2
148.0505 437518.3 77
149.0346 68430 12
149.0584 8016.7 1
150.0662 38406.3 6
151.05 20713.9 3
152.0581 26591.9 4
159.0427 151244.1 26
160.0506 17555.7 3
164.0278 15472.7 2
165.0117 88167.3 15
166.0611 437289 77
167.0455 20638.1 3
172.9667 7462.4 1
175.0377 11906.5 2
176.0455 2510409.5 446
177.0532 920029.3 163
178.0611 102793.2 18
180.0765 5917.3 1
180.0895 35787.5 6
181.0066 96184.6 17
183.0223 704991.9 125
184.9673 8624 1
190.007 14791.5 2
192.0227 103576.3 18
194.0561 5614975.5 999
199.0172 128710.8 22
205.0846 198383.9 35
206.0925 56210.4 10
208.0176 99594.9 17
208.0716 64385.4 11
209.038 18803.5 3
210.0332 338333.8 60
211.0536 135748 24
212.0217 6339 1
213.0329 24579.6 4
222.0873 441687.6 78
227.0483 24440.8 4
236.0486 21482.1 3
238.0645 68282.4 12
239.0093 9024.8 1
241.0633 5861 1
253.978 29859.1 5
256.0119 42342.3 7
257.939 8734.3 1
268.9755 8315.5 1
271.989 40120.8 7
274.022 21784.8 3
303.9445 16170.1 2
//
