ACCESSION: MSBNK-Eawag-EQ01139405
RECORD_TITLE: Pyrazophos; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-002g-1900000000-588077dbd07fc89b25bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0339 C3H4N+ 1 54.0338 0.62
  64.9786 H2O2P+ 1 64.9787 -0.7
  80.9736 H2O3P+ 1 80.9736 -0.2
  92.0493 C6H6N+ 1 92.0495 -2.2
  93.0101 C2H6O2P+ 1 93.01 1.6
  93.0445 C5H5N2+ 1 93.0447 -2.04
  94.0286 C5H4NO+ 2 94.0287 -1.52
  95.0603 C5H7N2+ 2 95.0604 -0.5
  96.9507 H2O2PS+ 1 96.9508 -0.17
  98.9838 H4O4P+ 1 98.9842 -3.7
  113.9536 H3O3PS+ 1 113.9535 1.18
  114.9614 H4O3PS+ 1 114.9613 0.58
  120.0556 C6H6N3+ 1 120.0556 -0.53
  121.0396 C6H5N2O+ 2 121.0396 -0.52
  139.0506 C2H10N3O2P+ 3 139.0505 0.54
  148.0506 C7H6N3O+ 2 148.0505 0.08
  159.0428 C8H5N3O+ 2 159.0427 0.5
  166.0611 C7H8N3O2+ 2 166.0611 0.27
  176.0454 C8H6N3O2+ 2 176.0455 -0.03
  177.0299 C4H8N3O3P+ 2 177.0298 0.58
  177.0533 C8H7N3O2+ 2 177.0533 0.15
  178.0605 C8H8N3O2+ 1 178.0611 -3.27
  181.0067 C7H5N2O2S+ 2 181.0066 0.24
  183.0222 C7H7N2O2S+ 2 183.0223 -0.67
  192.022 C8H6N3OS+ 2 192.0226 -2.95
  194.056 C8H8N3O3+ 1 194.056 0.09
  208.0182 C12H5N2P+ 4 208.0185 -1.17
  210.0331 C8H8N3O2S+ 1 210.0332 -0.42
  211.0534 C9H11N2O2S+ 2 211.0536 -0.79
  222.0873 C10H12N3O3+ 1 222.0873 0.1
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  54.0339 677907.5 6
  64.9786 8215707 84
  80.9736 1232639.9 12
  92.0493 926958.6 9
  93.0101 3300217.5 33
  93.0445 2219286.5 22
  94.0286 2633399.8 26
  95.0603 1180598.2 12
  96.9507 27226706 278
  98.9838 1608552.6 16
  113.9536 12377256 126
  114.9614 19603402 200
  120.0556 4008449.8 41
  121.0396 2594039 26
  139.0506 5161062.5 52
  148.0506 25768024 263
  159.0428 4987206 51
  166.0611 11593552 118
  176.0454 75056904 768
  177.0299 5263634.5 53
  177.0533 22045702 225
  178.0605 1166319 11
  181.0067 6037366 61
  183.0222 14998262 153
  192.022 1755092.1 17
  194.056 97561016 999
  208.0182 1192017.5 12
  210.0331 2938888 30
  211.0534 1349071.6 13
  222.0873 2919701.5 29
//