MassBank Record: SM847502



 Pyrazophos; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 24247
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //