ACCESSION: MSBNK-Eawag-EQ01139402
RECORD_TITLE: Pyrazophos; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-00di-0096000000-072b85a3887cd05c8878
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0099 C2H6O2P+ 1 93.01 -0.77
  113.9535 H3O3PS+ 1 113.9535 0.18
  125.9895 C2H7O2PS+ 1 125.9899 -2.77
  141.9845 C2H7O3PS+ 2 141.9848 -1.8
  170.0162 C4H11O3PS+ 2 170.0161 0.69
  192.0226 C8H6N3OS+ 1 192.0226 -0.09
  194.0562 C8H8N3O3+ 1 194.056 1.19
  205.0845 C10H11N3O2+ 2 205.0846 -0.23
  211.0529 C9H11N2O2S+ 3 211.0536 -3.32
  222.0873 C10H12N3O3+ 1 222.0873 -0.04
  236.0484 C10H10N3O2S+ 1 236.0488 -1.93
  238.0645 C10H12N3O2S+ 2 238.0645 0.16
  300.0201 C10H11N3O4PS+ 3 300.0202 -0.39
  318.0307 C10H13N3O5PS+ 2 318.0308 -0.29
  328.0508 C12H15N3O4PS+ 1 328.0515 -2.18
  346.062 C12H17N3O5PS+ 1 346.0621 -0.23
  374.0935 C14H21N3O5PS+ 1 374.0934 0.25
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  93.0099 773213.4 5
  113.9535 634565.9 4
  125.9895 1099286.5 8
  141.9845 1435510 10
  170.0162 3951931.2 29
  192.0226 936213.4 7
  194.0562 5252807 39
  205.0845 4483433 33
  211.0529 5344649.5 40
  222.0873 132002368 999
  236.0484 5838936.5 44
  238.0645 38038324 287
  300.0201 4341535.5 32
  318.0307 8623251 65
  328.0508 3338227.8 25
  346.062 34148844 258
  374.0935 81561056 617
//