ACCESSION: MSBNK-Eawag-EQ01139407
RECORD_TITLE: Pyrazophos; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11394

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=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=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$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-403
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.575 min

MS$FOCUSED_ION: BASE_PEAK 374.0932
MS$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 3.11.0.1

PK$SPLASH: splash10-0295-9400000000-35161ea9a876ae10bd2a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 2 51.0229 1.84
  52.0183 C3H2N+ 1 52.0182 3.29
  53.0021 C3HO+ 1 53.0022 -1.45
  54.0338 C3H4N+ 1 54.0338 0.13
  55.0176 C3H3O+ 1 55.0178 -3.55
  56.0494 C3H6N+ 1 56.0495 -0.82
  64.9787 H2O2P+ 1 64.9787 0.13
  65.0387 C5H5+ 2 65.0386 1.64
  66.0338 C4H4N+ 2 66.0338 0.01
  67.018 C4H3O+ 2 67.0178 2.11
  67.029 C3H3N2+ 1 67.0291 -0.44
  67.0416 C4H5N+ 2 67.0417 -0.02
  68.0131 C3H2NO+ 1 68.0131 -0.16
  68.0496 C4H6N+ 2 68.0495 1.96
  70.0286 C3H4NO+ 1 70.0287 -1.83
  76.0181 C5H2N+ 2 76.0182 -0.66
  78.0337 C5H4N+ 1 78.0338 -1.05
  78.9402 OPS+ 1 78.9402 0.61
  79.0289 C4H3N2+ 1 79.0291 -1.72
  79.0418 C5H5N+ 2 79.0417 1.92
  80.013 C4H2NO+ 2 80.0131 -0.71
  80.9735 H2O3P+ 1 80.9736 -0.86
  81.0447 C4H5N2+ 2 81.0447 0.04
  82.0288 C4H4NO+ 2 82.0287 0.9
  92.0494 C6H6N+ 2 92.0495 -0.29
  93.0447 C5H5N2+ 2 93.0447 0.01
  94.0288 C5H4NO+ 2 94.0287 0.42
  95.0604 C5H7N2+ 2 95.0604 -0.26
  96.9508 H2O2PS+ 1 96.9508 0.15
  98.9842 H4O4P+ 1 98.9842 0.08
  105.0448 C6H5N2+ 2 105.0447 0.51
  110.035 C4H4N3O+ 1 110.0349 1.01
  110.9669 CH4O2PS+ 1 110.9664 4.12
  111.0553 C5H7N2O+ 2 111.0553 -0.15
  113.9538 H3O3PS+ 1 113.9535 2.72
  114.9613 H4O3PS+ 1 114.9613 0.05
  120.0556 C6H6N3+ 1 120.0556 -0.02
  121.0397 C6H5N2O+ 2 121.0396 0.43
  130.0406 CH10N2O3S+ 1 130.0407 -0.26
  131.0241 C7H3N2O+ 3 131.024 0.77
  134.0483 C3H9N3OP+ 2 134.0478 4.06
  137.0473 C7H7NO2+ 3 137.0471 0.98
  139.0505 C2H10N3O2P+ 3 139.0505 -0.34
  148.0507 C7H6N3O+ 2 148.0505 1.21
  159.0428 C8H5N3O+ 2 159.0427 0.5
  165.0117 C7H5N2OS+ 2 165.0117 -0.01
  166.0609 C7H8N3O2+ 1 166.0611 -1.48
  176.0457 C8H6N3O2+ 2 176.0455 1.18
  177.0535 C8H7N3O2+ 2 177.0533 1.36
  194.0558 C8H8N3O3+ 1 194.056 -1.01
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  51.023 1759632.1 73
  52.0183 1429291.2 59
  53.0021 1525487 63
  54.0338 4642696.5 194
  55.0176 973951.9 40
  56.0494 2417456.5 101
  64.9787 11852493 496
  65.0387 2095118.4 87
  66.0338 14054878 588
  67.018 2098850 87
  67.029 758299.8 31
  67.0416 1218473.2 51
  68.0131 7668458 321
  68.0496 2201922 92
  70.0286 1108391.8 46
  76.0181 1086371.5 45
  78.0337 4510586.5 188
  78.9402 5095716 213
  79.0289 621139.4 26
  79.0418 874266.4 36
  80.013 4269870 178
  80.9735 3110808 130
  81.0447 2311524.8 96
  82.0288 1021452.8 42
  92.0494 2715916.8 113
  93.0447 21628038 905
  94.0288 11052218 462
  95.0604 3863377.5 161
  96.9508 23864794 999
  98.9842 4153119.5 173
  105.0448 1883156.4 78
  110.035 1783313.1 74
  110.9669 817815.9 34
  111.0553 1373085 57
  113.9538 872582.8 36
  114.9613 10433423 436
  120.0556 8845090 370
  121.0397 7464938 312
  130.0406 1290922.5 54
  131.0241 1438755.8 60
  134.0483 738456.4 30
  137.0473 629422.9 26
  139.0505 3962176 165
  148.0507 14027714 587
  159.0428 1722214.9 72
  165.0117 1091304.6 45
  166.0609 2040175.4 85
  176.0457 3912211 163
  177.0535 1593271.4 66
  194.0558 1237826.6 51
//