ACCESSION: MSBNK-CASMI_2016-SM847502
RECORD_TITLE: Pyrazophos; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8475
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$EXACT_MASS: 373.08613
CH$SMILES: CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.807 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 374.0931
MS$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 2.3.1
PK$SPLASH: splash10-00di-0987000000-a6c1dca59fde3a139f0d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.9787 H2O2P+ 1 64.9787 0.88
82.9892 H4O3P+ 1 82.9893 -0.57
93.01 C2H6O2P+ 1 93.01 -0.36
96.9507 H2O2PS+ 1 96.9508 -0.31
98.9664 H4O2PS+ 1 98.9664 0.3
98.9842 H4O4P+ 1 98.9842 -0.2
109.0048 C2H6O3P+ 1 109.0049 -0.7
110.9664 CH4O2PS+ 1 110.9664 -0.01
111.0205 C2H8O3P+ 1 111.0206 -0.46
113.9535 H3O3PS+ 1 113.9535 -0.45
114.9613 H4O3PS+ 1 114.9613 -0.51
124.9822 C2H6O2PS+ 1 124.9821 1.21
125.9898 C2H7O2PS+ 1 125.9899 -0.49
128.9769 CH6O3PS+ 2 128.977 -0.65
130.9562 H4O4PS+ 1 130.9562 -0.02
133.0632 C7H7N3+ 1 133.0634 -1.56
139.0502 C6H7N2O2+ 2 139.0502 -0.1
141.9848 C2H7O3PS+ 2 141.9848 -0.29
142.9925 C2H8O3PS+ 2 142.9926 -0.67
148.0504 C7H6N3O+ 1 148.0505 -1.13
149.0347 C7H5N2O2+ 3 149.0346 0.79
150.066 C7H8N3O+ 1 150.0662 -1.05
151.0503 C7H7N2O2+ 3 151.0502 0.54
159.0426 C8H5N3O+ 2 159.0427 -0.5
165.0116 C7H5N2OS+ 2 165.0117 -0.37
166.0611 C7H8N3O2+ 2 166.0611 -0.27
170.0159 C4H11O3PS+ 3 170.0161 -1.04
176.0454 C8H6N3O2+ 2 176.0455 -0.4
177.0295 C8H5N2O3+ 2 177.0295 -0.09
177.0532 C8H7N3O2+ 2 177.0533 -0.55
178.0611 C8H8N3O2+ 2 178.0611 -0.18
180.0893 C9H12N2O2+ 3 180.0893 -0.33
181.0064 C7H5N2O2S+ 2 181.0066 -1.24
183.0223 C7H7N2O2S+ 2 183.0223 -0.1
190.0071 C8H4N3OS+ 1 190.007 0.64
192.0225 C8H6N3OS+ 2 192.0226 -0.52
194.056 C8H8N3O3+ 1 194.056 -0.22
195.076 C9H11N2O3+ 2 195.0764 -2.09
199.0171 C7H7N2O3S+ 3 199.0172 -0.59
205.0845 C10H11N3O2+ 2 205.0846 -0.25
206.0926 C10H12N3O2+ 3 206.0924 0.96
208.0175 C8H6N3O2S+ 2 208.0175 -0.33
208.0714 C9H10N3O3+ 1 208.0717 -1.39
209.0375 C9H9N2O2S+ 2 209.0379 -2.22
210.0331 C8H8N3O2S+ 1 210.0332 -0.5
211.0535 C9H11N2O2S+ 2 211.0536 -0.56
222.0872 C10H12N3O3+ 1 222.0873 -0.5
227.0481 C9H11N2O3S+ 2 227.0485 -1.86
236.0487 C10H10N3O2S+ 2 236.0488 -0.38
238.0643 C10H12N3O2S+ 2 238.0645 -0.59
239.0844 C11H15N2O2S+ 2 239.0849 -2.17
250.1184 C12H16N3O3+ 1 250.1186 -0.73
253.9781 C12H2N2O3S+ 2 253.9781 0.12
256.0118 C8H7N3O5P+ 3 256.0118 0.15
266.0955 C12H16N3O2S+ 1 266.0958 -1.15
271.9888 C8H7N3O4PS+ 2 271.9889 -0.42
274.0221 C14H11O2PS+ 1 274.0212 3.2
289.9989 C12H6N2O5S+ 2 289.9992 -0.86
300.0204 C10H11N3O4PS+ 3 300.0202 0.5
302.0535 C14H10N2O6+ 3 302.0533 0.46
304.0143 C13H8N2O5S+ 2 304.0148 -1.81
318.0309 C10H13N3O5PS+ 2 318.0308 0.28
328.0515 C12H15N3O4PS+ 2 328.0515 0
332.0465 C11H15N3O5PS+ 1 332.0465 -0.01
346.062 C12H17N3O5PS+ 1 346.0621 -0.18
374.0934 C14H21N3O5PS+ 1 374.0934 -0.03
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
64.9787 4212585.5 21
82.9892 749445.1 3
93.01 3736844.5 19
96.9507 3032888 15
98.9664 434607.2 2
98.9842 875556.2 4
109.0048 547187.2 2
110.9664 408068.4 2
111.0205 380596.3 1
113.9535 13474328 69
114.9613 17909108 91
124.9822 291950.9 1
125.9898 1105135.6 5
128.9769 704190.7 3
130.9562 947103.2 4
133.0632 386637.1 1
139.0502 803679.2 4
141.9848 4179511.2 21
142.9925 2674403.8 13
148.0504 3254603.8 16
149.0347 479192.2 2
150.066 466545.8 2
151.0503 386063.4 1
159.0426 1828887.6 9
165.0116 1018442.3 5
166.0611 2788030.2 14
170.0159 4062492 20
176.0454 34975160 179
177.0295 1579161.5 8
177.0532 14287903 73
178.0611 744237 3
180.0893 823717.6 4
181.0064 1906753.4 9
183.0223 12870353 66
190.0071 328667.9 1
192.0225 4340511.5 22
194.056 125104272 642
195.076 348544.1 1
199.0171 719762.4 3
205.0845 11413653 58
206.0926 850235.2 4
208.0175 3428406.8 17
208.0714 551079.9 2
209.0375 929393.6 4
210.0331 18364794 94
211.0535 11004269 56
222.0872 143017424 733
227.0481 344403.3 1
236.0487 8200346 42
238.0643 38239968 196
239.0844 195021.7 1
250.1184 401702.8 2
253.9781 925309.4 4
256.0118 962625.1 4
266.0955 693989.6 3
271.9888 2105370.2 10
274.0221 686665.8 3
289.9989 890994.5 4
300.0204 3348763.8 17
302.0535 501732 2
304.0143 337185.3 1
318.0309 4672215 23
328.0515 1654388.9 8
332.0465 479762.4 2
346.062 15742050 80
374.0934 194669600 999
//
