ACCESSION: MSBNK-UFZ-WANA0153237762PH
RECORD_TITLE: Pyrazophos; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 373.08612837
CH$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$LINK: CHEMSPIDER 24247
CH$LINK: COMPTOX DTXSID7042352

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.777 min

MS$FOCUSED_ION: BASE_PEAK 374.0945
MS$FOCUSED_ION: PRECURSOR_M/Z 374.0934
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10574441
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 3.11.2

PK$SPLASH: splash10-004m-1900000000-9747700d536bbd50397c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9786 H2O2P+ 1 64.9787 -1.84
  66.0337 C4H4N+ 1 66.0338 -1.95
  68.013 C3H2NO+ 1 68.0131 -1.43
  68.0494 C4H6N+ 1 68.0495 -1.78
  78.0336 C5H4N+ 1 78.0338 -2.5
  80.0128 C4H2NO+ 1 80.0131 -3.15
  80.9734 H2O3P+ 1 80.9736 -2.27
  82.0289 C4H4NO+ 2 82.0287 1.52
  92.0496 C6H6N+ 2 92.0495 1.03
  93.0101 C2H6O2P+ 1 93.01 1.25
  93.0448 C5H5N2+ 2 93.0447 0.55
  94.0288 C5H4NO+ 2 94.0287 0.76
  95.0606 CH10N3P+ 2 95.0607 -1.3
  96.9508 H2O2PS+ 1 96.9508 0.6
  97.9589 H3O2PS+ 1 97.9586 3.54
  98.9663 H4O2PS+ 1 98.9664 -0.97
  98.9843 H4O4P+ 1 98.9842 1.52
  99.0553 C4H7N2O+ 2 99.0553 -0.37
  105.0449 C2H8N3P+ 3 105.045 -1.31
  106.0288 C6H4NO+ 2 106.0287 0.39
  110.0237 C5H4NO2+ 2 110.0237 0.1
  110.0352 C4H4N3O+ 1 110.0349 2.84
  110.9663 CH4O2PS+ 1 110.9664 -1.45
  112.0393 C5H6NO2+ 2 112.0393 -0.17
  113.9536 H3O3PS+ 1 113.9535 0.69
  114.9614 H4O3PS+ 1 114.9613 0.56
  120.0557 C6H6N3+ 1 120.0556 0.51
  121.0396 C6H5N2O+ 2 121.0396 -0.08
  123.0559 C2H10N3OP+ 2 123.0556 2.72
  124.0506 C5H6N3O+ 1 124.0505 0.37
  131.0477 C7H5N3+ 1 131.0478 -0.6
  133.0635 C7H7N3+ 1 133.0634 0.11
  134.0474 C7H6N2O+ 2 134.0475 -0.75
  137.0475 C3H10N2O2P+ 3 137.0474 0.49
  139.0503 C6H7N2O2+ 3 139.0502 0.64
  142.9933 C2H8O3PS+ 1 142.9926 4.71
  148.0507 C7H6N3O+ 2 148.0505 0.82
  149.0347 C7H5N2O2+ 3 149.0346 0.75
  149.0575 C2H14O5P+ 1 149.0573 1.05
  150.0663 C7H8N3O+ 2 150.0662 0.8
  159.0428 C8H5N3O+ 2 159.0427 0.78
  160.0504 C8H6N3O+ 1 160.0505 -1.04
  164.0279 C7H6N3S+ 1 164.0277 1.55
  166.0613 C7H8N3O2+ 2 166.0611 1.01
  167.0646 C4H14N3PS+ 2 167.0641 3.22
  176.0457 C8H6N3O2+ 2 176.0455 1.14
  177.0296 C8H5N2O3+ 2 177.0295 0.82
  177.0534 C8H7N3O2+ 2 177.0533 0.45
  183.0224 C7H7N2O2S+ 3 183.0223 0.68
  192.023 C8H6N3OS+ 1 192.0226 1.93
  194.0561 C8H8N3O3+ 1 194.056 0.6
  195.0591 C5H14N3OPS+ 2 195.059 0.78
  199.0166 C13HN3+ 3 199.0165 0.69
  205.0849 C10H11N3O2+ 4 205.0846 1.64
  208.0173 C8H6N3O2S+ 1 208.0175 -1.3
  210.0332 C8H8N3O2S+ 2 210.0332 0.1
  211.0537 C5H14N3O2PS+ 3 211.0539 -0.72
  222.0876 C10H12N3O3+ 2 222.0873 1.32
  240.0171 C8H7N3O4P+ 3 240.0169 0.87
  253.979 C8H5N3O3PS+ 3 253.9784 2.45
  256.0116 C12H4N2O5+ 3 256.0115 0.38
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  64.9786 32113.8 72
  66.0337 4260.2 9
  68.013 2367.7 5
  68.0494 1621.8 3
  78.0336 3584.1 8
  80.0128 2061.5 4
  80.9734 1847.2 4
  82.0289 3432.5 7
  92.0496 5583.4 12
  93.0101 6503.1 14
  93.0448 13259 30
  94.0288 12651.3 28
  95.0606 4976.4 11
  96.9508 99472.6 225
  97.9589 2278.8 5
  98.9663 1586.3 3
  98.9843 6709.6 15
  99.0553 4678.9 10
  105.0449 5478.2 12
  106.0288 3648.4 8
  110.0237 2500.1 5
  110.0352 1722.9 3
  110.9663 1835.4 4
  112.0393 2658.8 6
  113.9536 50062 113
  114.9614 127452.1 288
  120.0557 28881.3 65
  121.0396 12290.8 27
  123.0559 1513.2 3
  124.0506 1793.6 4
  131.0477 3757.7 8
  133.0635 4859.7 11
  134.0474 3373.3 7
  137.0475 2360.9 5
  139.0503 34540.2 78
  142.9933 2449.4 5
  148.0507 157709.7 357
  149.0347 21129.7 47
  149.0575 4086.7 9
  150.0663 10202.1 23
  159.0428 30094.9 68
  160.0504 2424.5 5
  164.0279 2038.8 4
  166.0613 71126.3 161
  167.0646 1401.2 3
  176.0457 383667.8 869
  177.0296 38939.5 88
  177.0534 115857.6 262
  183.0224 69781.4 158
  192.023 5243.1 11
  194.0561 440790.2 999
  195.0591 10875.1 24
  199.0166 3504.7 7
  205.0849 6735.7 15
  208.0173 5366.2 12
  210.0332 7672.5 17
  211.0537 3369.9 7
  222.0876 6573.8 14
  240.0171 5752.7 13
  253.979 1927.6 4
  256.0116 3725.3 8
//