ACCESSION: MSBNK-UFZ-WANA0153213166PH
RECORD_TITLE: Pyrazophos; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-002f-0900000000-202a882c6693227a9940
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9786 H2O2P+ 1 64.9787 -2.08
  66.0337 C4H4N+ 1 66.0338 -1.49
  92.0494 C6H6N+ 2 92.0495 -0.63
  93.01 C2H6O2P+ 1 93.01 0.51
  93.0448 C5H5N2+ 2 93.0447 0.96
  94.0288 C5H4NO+ 2 94.0287 0.19
  96.9508 H2O2PS+ 1 96.9508 0.52
  97.9586 H3O2PS+ 1 97.9586 -0.35
  98.9664 H4O2PS+ 1 98.9664 0.26
  98.9844 H4O4P+ 1 98.9842 1.91
  99.0553 C4H7N2O+ 2 99.0553 0.09
  109.0399 CH8N3OP+ 2 109.0399 -0.85
  110.0235 C5H4NO2+ 2 110.0237 -1.85
  110.9664 CH4O2PS+ 1 110.9664 -0.49
  113.9536 H3O3PS+ 1 113.9535 0.82
  114.9614 H4O3PS+ 1 114.9613 0.56
  120.0557 C6H6N3+ 2 120.0556 0.82
  121.0397 C6H5N2O+ 2 121.0396 0.11
  122.0722 H14N2O3S+ 2 122.072 1.65
  123.0552 C2H10N3OP+ 2 123.0556 -3.35
  131.0479 C7H5N3+ 2 131.0478 1.15
  133.0399 C3H8N3OP+ 3 133.0399 -0.35
  133.0635 C7H7N3+ 2 133.0634 0.57
  134.0475 C7H6N2O+ 2 134.0475 -0.07
  139.0503 C6H7N2O2+ 3 139.0502 0.53
  142.9929 C2H8O3PS+ 1 142.9926 1.94
  148.0507 C7H6N3O+ 2 148.0505 0.82
  149.0347 C7H5N2O2+ 3 149.0346 0.96
  149.0571 C2H14O5P+ 1 149.0573 -1.31
  150.0662 C7H8N3O+ 2 150.0662 -0.21
  159.0429 C8H5N3O+ 2 159.0427 1.06
  164.0281 C7H6N3S+ 1 164.0277 2.66
  165.0119 C3H8N3OPS+ 2 165.012 -0.58
  166.0613 C7H8N3O2+ 2 166.0611 1.1
  167.0643 C4H14N3PS+ 2 167.0641 1.49
  175.0379 C8H5N3O2+ 2 175.0376 1.5
  176.0457 C8H6N3O2+ 2 176.0455 1.23
  177.0296 C8H5N2O3+ 2 177.0295 0.74
  177.0534 C8H7N3O2+ 2 177.0533 0.53
  181.0068 C3H8N3O2PS+ 3 181.0069 -0.7
  183.0224 C7H7N2O2S+ 3 183.0223 0.85
  192.023 C8H6N3OS+ 2 192.0226 2.08
  194.0561 C8H8N3O3+ 1 194.056 0.68
  195.0591 C5H14N3OPS+ 2 195.059 0.85
  205.0848 C10H11N3O2+ 3 205.0846 0.97
  208.0176 C8H6N3O2S+ 2 208.0175 0.6
  209.0377 C5H12N3O2PS+ 2 209.0382 -2.35
  210.0332 C8H8N3O2S+ 2 210.0332 0.32
  222.0874 C10H12N3O3+ 1 222.0873 0.5
  236.0495 C14H9N2P+ 4 236.0498 -1.05
  238.0644 C10H12N3O2S+ 2 238.0645 -0.13
  253.9787 C8H5N3O3PS+ 3 253.9784 1.31
  271.9889 C8H7N3O4PS+ 2 271.9889 -0.15
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  64.9786 64694.6 46
  66.0337 3131.6 2
  92.0494 4282.8 3
  93.01 24378.1 17
  93.0448 6943.6 4
  94.0288 6503.2 4
  96.9508 164947.2 117
  97.9586 2192.5 1
  98.9664 3866.9 2
  98.9844 5950.9 4
  99.0553 3532.5 2
  109.0399 3482.4 2
  110.0235 2178.8 1
  110.9664 3829.8 2
  113.9536 127414.8 90
  114.9614 219956.5 157
  120.0557 13968.2 9
  121.0397 5488.2 3
  122.0722 2828.4 2
  123.0552 2736.6 1
  131.0479 2776.3 1
  133.0399 3164.3 2
  133.0635 3514.4 2
  134.0475 2644.3 1
  139.0503 28713.6 20
  142.9929 10811.9 7
  148.0507 141988.3 101
  149.0347 22430.1 16
  149.0571 3927.1 2
  150.0662 13837.8 9
  159.0429 42034.4 30
  164.0281 2970.5 2
  165.0119 16821.3 12
  166.0613 91626.5 65
  167.0643 3184.5 2
  175.0379 3594 2
  176.0457 700368.6 500
  177.0296 60922.7 43
  177.0534 243635.8 173
  181.0068 54782 39
  183.0224 157857.7 112
  192.023 19674.3 14
  194.0561 1399119.1 999
  195.0591 32978.6 23
  205.0848 48374.9 34
  208.0176 21882.7 15
  209.0377 8325.8 5
  210.0332 44757.6 31
  222.0874 99538.8 71
  236.0495 3619 2
  238.0644 5287.7 3
  253.9787 12833.6 9
  271.9889 14334.9 10
//