ACCESSION: MSBNK-Eawag-EQ01139109
RECORD_TITLE: Pirimiphos-Ethyl; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-03yi-9000000000-77684da95a6c9eff30ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -0.93
  58.9951 C2H3S+ 1 58.995 1.36
  59.9902 CH2NS+ 1 59.9902 -0.21
  62.9631 O2P+ 1 62.963 1.64
  64.9787 H2O2P+ 1 64.9787 0.36
  66.0338 C4H4N+ 2 66.0338 0.12
  67.0291 C3H3N2+ 1 67.0291 0.02
  67.0417 C4H5N+ 2 67.0417 1.46
  69.0083 C2HN2O+ 1 69.0083 -0.36
  78.9403 OPS+ 1 78.9402 1.48
  80.9733 H2O3P+ 1 80.9736 -4.16
  82.995 C4H3S+ 2 82.995 0.24
  83.9903 C3H2NS+ 1 83.9902 0.68
  84.0442 C4H6NO+ 1 84.0444 -2.11
  84.9857 C2HN2S+ 1 84.9855 1.91
  96.9508 H2O2PS+ 1 96.9508 0.07
  100.0214 C4H6NS+ 2 100.0215 -1.5
  114.9617 H4O3PS+ 1 114.9613 2.97
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  54.0338 1649365.5 48
  58.9951 5929489.5 174
  59.9902 3435490 100
  62.9631 5044904 148
  64.9787 34011896 999
  66.0338 4237250 124
  67.0291 17690374 519
  67.0417 4089310.2 120
  69.0083 10056063 295
  78.9403 16133925 473
  80.9733 2462530.5 72
  82.995 7651550.5 224
  83.9903 5413189 158
  84.0442 2037771.1 59
  84.9857 6540899.5 192
  96.9508 10961810 321
  100.0214 3116934 91
  114.9617 2427167.2 71
//