ACCESSION: MSBNK-LCSB-LU068503
RECORD_TITLE: Pyrazophos; LC-ESI-QFT; MS2; CE: 45; 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 9884
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9882
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 13424923.625
MS$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$SPLASH: splash10-006x-0960000000-386197eb4fafbf09a894
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0106 C2H5S+ 1 61.0106 -0.64
64.9786 H2O2P+ 1 64.9787 -1.07
82.9892 H4O3P+ 1 82.9893 -0.51
93.01 C2H6O2P+ 2 93.01 -0.18
96.9506 H2O2PS+ 1 96.9508 -1.99
98.9664 H4O2PS+ 1 98.9664 0.04
98.9841 H4O4P+ 1 98.9842 -0.63
109.0048 C2H6O3P+ 3 109.0049 -0.69
111.0205 C2H8O3P+ 3 111.0206 -0.67
113.9535 H3O3PS+ 1 113.9535 -0.29
114.9613 H4O3PS+ 1 114.9613 -0.59
124.982 C2H6O2PS+ 3 124.9821 -0.3
125.9899 C2H7O2PS+ 3 125.9899 -0.03
128.9769 CH6O3PS+ 3 128.977 -0.48
130.9562 H4O4PS+ 1 130.9562 -0.48
131.964 H5O4PS+ 2 131.9641 -0.8
132.9717 H6O4PS+ 3 132.9719 -1.12
139.0503 C6H7N2O2+ 4 139.0502 0.67
140.9767 C2H6O3PS+ 4 140.977 -1.73
141.9847 C2H7O3PS+ 4 141.9848 -0.52
142.9925 C2H8O3PS+ 4 142.9926 -0.92
146.9875 CH8O4PS+ 4 146.9875 -0.56
148.0502 C7H6N3O+ 6 148.0505 -2.25
149.0589 CH13N2O4S+ 5 149.0591 -1.32
150.0658 C7H8N3O+ 7 150.0662 -2.89
151.0501 C7H7N2O2+ 5 151.0502 -0.69
159.0425 C8H5N3O+ 6 159.0427 -1.5
165.0117 C7H5N2OS+ 5 165.0117 0.12
166.0611 C7H8N3O2+ 5 166.0611 -0.25
170.0159 C4H11O3PS+ 6 170.0161 -1.03
176.0454 C8H6N3O2+ 6 176.0455 -0.43
177.0531 C8H7N3O2+ 6 177.0533 -0.75
178.0612 C8H8N3O2+ 5 178.0611 0.3
180.0893 C9H12N2O2+ 6 180.0893 -0.11
183.0222 C7H7N2O2S+ 7 183.0223 -0.15
184.9668 C3H6O5PS+ 6 184.9668 0.12
190.0065 C8H4N3OS+ 8 190.007 -2.54
192.0226 C8H6N3OS+ 8 192.0226 0.08
194.0559 C8H8N3O3+ 3 194.056 -0.41
199.0173 C7H7N2O3S+ 7 199.0172 0.46
204.0768 C10H10N3O2+ 7 204.0768 0.47
205.0845 C10H11N3O2+ 7 205.0846 -0.32
206.0924 C10H12N3O2+ 7 206.0924 0.23
208.0175 C8H6N3O2S+ 8 208.0175 -0.24
208.0715 C9H10N3O3+ 3 208.0717 -1
209.038 C9H9N2O2S+ 8 209.0379 0.21
210.0331 C8H8N3O2S+ 8 210.0332 -0.48
211.0535 C9H11N2O2S+ 8 211.0536 -0.39
222.0871 C10H12N3O3+ 3 222.0873 -0.78
227.0482 C9H11N2O3S+ 8 227.0485 -1.32
236.0487 C10H10N3O2S+ 8 236.0488 -0.69
238.0643 C10H12N3O2S+ 8 238.0645 -0.7
241.0636 C10H13N2O3S+ 8 241.0641 -2.37
250.118 C12H16N3O3+ 3 250.1186 -2.38
253.9776 C12H2N2O3S+ 5 253.9781 -1.68
256.0113 C12H4N2O5+ 6 256.0115 -0.48
274.0225 C14H11O2PS+ 3 274.0212 4.8
289.9995 C8H9N3O5PS+ 4 289.9995 -0.02
300.0202 C10H11N3O4PS+ 4 300.0202 -0.21
302.0538 C14H13N3OPS+ 1 302.0511 8.82
303.9443 C12H3NO5PS+ 1 303.9464 -6.97
318.0307 C10H13N3O5PS+ 3 318.0308 -0.31
328.0513 C12H15N3O4PS+ 2 328.0515 -0.67
332.046 C11H15N3O5PS+ 2 332.0465 -1.32
346.0616 C12H17N3O5PS+ 1 346.0621 -1.37
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
61.0106 8157.8 1
64.9786 102875.1 19
82.9892 33983.6 6
93.01 214815.4 40
96.9506 18728.2 3
98.9664 16935.8 3
98.9841 38513.7 7
109.0048 20662.9 3
111.0205 7893.4 1
113.9535 539928.2 100
114.9613 844767.8 157
124.982 10697.7 1
125.9899 24484.5 4
128.9769 23482.5 4
130.9562 53615.2 9
131.964 5728 1
132.9717 6336.8 1
139.0503 6276.9 1
140.9767 13795.6 2
141.9847 160760.9 29
142.9925 110412.6 20
146.9875 9439.8 1
148.0502 38036.1 7
149.0589 10913.7 2
150.0658 6324.1 1
151.0501 12740.3 2
159.0425 36901.2 6
165.0117 19719.9 3
166.0611 52903.4 9
170.0159 88266.5 16
176.0454 944244.6 175
177.0531 489717.7 91
178.0612 33274.3 6
180.0893 36918.9 6
183.0222 384354.6 71
184.9668 12662.8 2
190.0065 15048.2 2
192.0226 179243.1 33
194.0559 5363622.5 999
199.0173 43384.1 8
204.0768 12021.4 2
205.0845 459651.5 85
206.0924 55984.9 10
208.0175 147056.8 27
208.0715 34050.1 6
209.038 26834.8 4
210.0331 886227.4 165
211.0535 427285.8 79
222.0871 3899685.5 726
227.0482 30007.7 5
236.0487 196431.1 36
238.0643 820529.5 152
241.0636 6543.4 1
250.118 6798.8 1
253.9776 23873.8 4
256.0113 22645.2 4
274.0225 32157.7 5
289.9995 34899.7 6
300.0202 73281.7 13
302.0538 11514.8 2
303.9443 39888.3 7
318.0307 50496.1 9
328.0513 13344.4 2
332.046 12695 2
346.0616 19292.9 3
//
