ACCESSION: MSBNK-Eawag-EQ01139101
RECORD_TITLE: Pirimiphos-Ethyl; LC-ESI-QFT; MS2; CE: 15%; 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 11391

CH$NAME: Pirimiphos-Ethyl
CH$NAME: 4-diethoxyphosphinothioyloxy-N,N-diethyl-6-methylpyrimidin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₂₄N₃O₃PS
CH$EXACT_MASS: 333.1276
CH$SMILES: CCN(CC)C1=NC(=CC(=N1)OP(=S)(OCC)OCC)C
CH$IUPAC: InChI=1S/C13H24N3O3PS/c1-6-16(7-2)13-14-11(5)10-12(15-13)19-20(21,17-8-3)18-9-4/h10H,6-9H2,1-5H3
CH$LINK: CAS 23505-41-1
CH$LINK: CHEBI 82146
CH$LINK: KEGG C19012
CH$LINK: PUBCHEM CID:31957
CH$LINK: INCHIKEY TZBPRYIIJAJUOY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29635

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362
AC$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 12.748 min

MS$FOCUSED_ION: BASE_PEAK 334.1347
MS$FOCUSED_ION: PRECURSOR_M/Z 334.1349
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$SPLASH: splash10-001i-0009000000-c50c9aa2895cff9c50ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  182.1291 C9H16N3O+ 1 182.1288 1.73
  198.1056 C9H16N3S+ 1 198.1059 -1.88
  306.1042 C11H21N3O3PS+ 1 306.1036 2.03
  334.1351 C13H25N3O3PS+ 1 334.1349 0.62
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  182.1291 8085073 7
  198.1056 12023580 10
  306.1042 6306821 5
  334.1351 1112899968 999
//