ACCESSION: MSBNK-Eawag-EQ01139403
RECORD_TITLE: Pyrazophos; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00dl-0590000000-d8ab0ac28095b900f8d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9788 H2O2P+ 1 64.9787 0.95
  93.01 C2H6O2P+ 1 93.01 -0.28
  96.9507 H2O2PS+ 1 96.9508 -0.72
  113.9534 H3O3PS+ 1 113.9535 -0.83
  114.9612 H4O3PS+ 1 114.9613 -0.95
  124.9821 C2H6O2PS+ 1 124.9821 0.25
  125.9901 C2H7O2PS+ 1 125.9899 1.41
  142.9924 C2H8O3PS+ 2 142.9926 -1.88
  170.0162 C4H11O3PS+ 2 170.0161 0.33
  176.0454 C8H6N3O2+ 2 176.0455 -0.29
  177.0533 C8H7N3O2+ 2 177.0533 0.15
  192.0221 C8H6N3OS+ 2 192.0226 -2.47
  194.056 C8H8N3O3+ 1 194.056 -0.14
  205.0847 C10H11N3O2+ 3 205.0846 0.59
  210.033 C8H8N3O2S+ 1 210.0332 -0.64
  211.0536 C9H11N2O2S+ 3 211.0536 0.15
  222.0872 C10H12N3O3+ 1 222.0873 -0.38
  236.0482 C10H10N3O2S+ 2 236.0488 -2.51
  238.0645 C10H12N3O2S+ 2 238.0645 0.22
  271.9888 C8H7N3O4PS+ 2 271.9889 -0.46
  300.0205 C10H11N3O4PS+ 3 300.0202 0.93
  318.031 C10H13N3O5PS+ 2 318.0308 0.76
  328.0507 C12H15N3O4PS+ 1 328.0515 -2.46
  346.0627 C12H17N3O5PS+ 1 346.0621 1.8
  374.0922 C14H21N3O5PS+ 1 374.0934 -3.09
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  64.9788 1444681.8 12
  93.01 3636170 31
  96.9507 4557995 39
  113.9534 6804924 58
  114.9612 4328615.5 37
  124.9821 1053767.2 9
  125.9901 2876042 24
  142.9924 2259184.2 19
  170.0162 2484666.8 21
  176.0454 10330841 88
  177.0533 5817620 50
  192.0221 2122119.2 18
  194.056 68016112 585
  205.0847 9449577 81
  210.033 15998702 137
  211.0536 9883773 85
  222.0872 115992488 999
  236.0482 6162392 53
  238.0645 22664352 195
  271.9888 2441770.8 21
  300.0205 3878433.8 33
  318.031 1106278.1 9
  328.0507 989567.9 8
  346.0627 2046342.5 17
  374.0922 762821.8 6
//