ACCESSION: MSBNK-Eawag-EQ01139103
RECORD_TITLE: Pirimiphos-Ethyl; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0002-0900000000-ab23f1b78212fafc6bb8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0601 C5H7N2+ 1 95.0604 -3.07
  96.9508 H2O2PS+ 1 96.9508 -0.09
  99.0917 C5H11N2+ 2 99.0917 0.49
  108.0558 C5H6N3+ 1 108.0556 1.25
  114.9614 H4O3PS+ 1 114.9613 0.45
  124.9823 C2H6O2PS+ 1 124.9821 2.14
  154.0977 C7H12N3O+ 1 154.0975 1.14
  157.0797 C3H16N3PS+ 2 157.0797 -0.11
  164.1184 C9H14N3+ 2 164.1182 1.07
  170.0748 C7H12N3S+ 1 170.0746 0.64
  182.129 C9H16N3O+ 1 182.1288 0.89
  198.1061 C9H16N3S+ 1 198.1059 0.58
  260.0614 C13H12N2O2S+ 2 260.0614 0.19
  306.1047 C11H21N3O3PS+ 1 306.1036 3.63
  334.1364 C13H25N3O3PS+ 1 334.1349 4.64
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  95.0601 1986565.1 3
  96.9508 14517245 24
  99.0917 2807559.5 4
  108.0558 4022335 6
  114.9614 6942496 11
  124.9823 5072884.5 8
  154.0977 7624908.5 13
  157.0797 5951981 10
  164.1184 13987958 23
  170.0748 33503578 57
  182.129 168267760 288
  198.1061 582458688 999
  260.0614 12617175 21
  306.1047 8382817 14
  334.1364 10653007 18
//