ACCESSION: MSBNK-Eawag-EQ01139404
RECORD_TITLE: Pyrazophos; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0006-0910000000-6d25f3e5f13c4b6be402
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9787 H2O2P+ 1 64.9787 0.6
  93.01 C2H6O2P+ 1 93.01 0.13
  96.9507 H2O2PS+ 1 96.9508 -0.48
  113.9535 H3O3PS+ 1 113.9535 -0.23
  114.9612 H4O3PS+ 1 114.9613 -0.68
  124.982 C2H6O2PS+ 1 124.9821 -0.85
  125.9898 C2H7O2PS+ 1 125.9899 -0.53
  141.9848 C2H7O3PS+ 2 141.9848 0.03
  142.9927 C2H8O3PS+ 1 142.9926 0.57
  148.0506 C7H6N3O+ 2 148.0505 0.08
  159.0424 C8H5N3O+ 2 159.0427 -1.71
  165.0116 C7H5N2OS+ 2 165.0117 -0.75
  166.0609 C7H8N3O2+ 1 166.0611 -1.48
  176.0454 C8H6N3O2+ 2 176.0455 -0.29
  177.0301 C4H8N3O3P+ 2 177.0298 1.62
  177.0532 C8H7N3O2+ 2 177.0533 -0.28
  178.061 C8H8N3O2+ 2 178.0611 -0.36
  180.0894 C9H12N2O2+ 3 180.0893 0.66
  181.0067 C7H5N2O2S+ 3 181.0066 0.32
  183.0223 C7H7N2O2S+ 2 183.0223 0.08
  192.0231 C8H6N3OS+ 2 192.0226 2.61
  194.056 C8H8N3O3+ 1 194.056 0.09
  205.0847 C10H11N3O2+ 3 205.0846 0.81
  208.0181 C12H5N2P+ 3 208.0185 -1.91
  210.0328 C8H8N3O2S+ 1 210.0332 -1.65
  222.0872 C10H12N3O3+ 1 222.0873 -0.52
  236.0493 C10H10N3O2S+ 3 236.0488 1.88
  238.0646 C10H12N3O2S+ 3 238.0645 0.74
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  64.9787 4330552.5 36
  93.01 4644280 39
  96.9507 11875088 99
  113.9535 12287024 103
  114.9612 9491775 79
  124.982 668333.8 5
  125.9898 709195.9 5
  141.9848 1097029.1 9
  142.9927 1341843.5 11
  148.0506 3965232.8 33
  159.0424 1146613.2 9
  165.0116 910722.9 7
  166.0609 2750145.5 23
  176.0454 35708188 299
  177.0301 2064758.4 17
  177.0532 14911725 125
  178.061 674903 5
  180.0894 1180551.8 9
  181.0067 2694079.8 22
  183.0223 10527225 88
  192.0231 2417805.2 20
  194.056 118922312 999
  205.0847 5997720 50
  208.0181 2932943.5 24
  210.0328 7169611.5 60
  222.0872 23215690 195
  236.0493 858859.8 7
  238.0646 2957701.5 24
//