ACCESSION: MSBNK-Eawag-EQ01139104
RECORD_TITLE: Pirimiphos-Ethyl; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0002-1900000000-1ad2f39778f0fc67de66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0291 C3H3N2+ 1 67.0291 -0.32
  74.0965 C4H12N+ 2 74.0964 0.74
  84.0446 C4H6NO+ 2 84.0444 2.43
  95.0606 C5H7N2+ 2 95.0604 2.07
  96.9508 H2O2PS+ 1 96.9508 0.78
  99.0918 C5H11N2+ 2 99.0917 1.34
  100.0217 C4H6NS+ 2 100.0215 1.33
  108.0558 C5H6N3+ 1 108.0556 1.96
  114.9616 H4O3PS+ 1 114.9613 1.97
  124.9819 C2H6O2PS+ 1 124.9821 -1.22
  126.0665 C5H8N3O+ 1 126.0662 2.27
  136.087 C7H10N3+ 2 136.0869 0.44
  137.0711 C7H9N2O+ 2 137.0709 0.94
  139.1232 C4H18N3P+ 3 139.1233 -0.57
  142.0438 C5H8N3S+ 1 142.0433 3.19
  153.0486 C3H12N3PS+ 2 153.0484 1.21
  154.0976 C7H12N3O+ 1 154.0975 0.94
  157.0796 C3H16N3PS+ 2 157.0797 -0.5
  164.1184 C9H14N3+ 2 164.1182 1.25
  170.0748 C7H12N3S+ 1 170.0746 0.73
  182.1289 C9H16N3O+ 1 182.1288 0.55
  196.0899 C9H14N3S+ 1 196.0903 -1.83
  198.1061 C9H16N3S+ 1 198.1059 0.74
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  67.0291 7519231 20
  74.0965 1885685 5
  84.0446 10989290 30
  95.0606 8148141.5 22
  96.9508 45953204 127
  99.0918 38505448 107
  100.0217 12984368 36
  108.0558 28038326 78
  114.9616 14474616 40
  124.9819 4240886.5 11
  126.0665 2496466.5 6
  136.087 12360000 34
  137.0711 5773000 16
  139.1232 8891595 24
  142.0438 12019667 33
  153.0486 6080699.5 16
  154.0976 43760596 121
  157.0796 16666840 46
  164.1184 26004926 72
  170.0748 156494352 435
  182.1289 131408752 365
  196.0899 4670436 12
  198.1061 359026400 999
//