ACCESSION: MSBNK-Eawag-EQ01139108
RECORD_TITLE: Pirimiphos-Ethyl; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-02u1-9100000000-e8218612bf7946f7ed7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.034 C3H4N+ 1 54.0338 2.67
  58.995 C2H3S+ 1 58.995 0.45
  59.9903 CH2NS+ 1 59.9902 0.29
  64.9787 H2O2P+ 1 64.9787 -0.46
  66.0338 C4H4N+ 2 66.0338 0.35
  67.0291 C3H3N2+ 1 67.0291 0.36
  68.013 C3H2NO+ 1 68.0131 -0.72
  69.0083 C2HN2O+ 1 69.0083 -0.91
  71.0605 C3H7N2+ 1 71.0604 1.17
  78.9402 OPS+ 1 78.9402 -0.07
  80.9737 H2O3P+ 1 80.9736 1.22
  82.9949 C4H3S+ 2 82.995 -1.23
  83.9904 C3H2NS+ 1 83.9902 1.49
  84.0446 C4H6NO+ 2 84.0444 2.43
  84.9855 C2HN2S+ 1 84.9855 0.38
  96.9508 H2O2PS+ 1 96.9508 0.23
  100.0217 C4H6NS+ 2 100.0215 1.33
  108.0554 C5H6N3+ 1 108.0556 -1.64
  109.04 CH8N3OP+ 2 109.0399 0.58
  114.9613 H4O3PS+ 1 114.9613 -0.35
  125.0171 CH8N3PS+ 2 125.0171 -0.19
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  54.034 2557579.8 64
  58.995 8879950 225
  59.9903 6562894.5 166
  64.9787 31657518 803
  66.0338 7873869.5 199
  67.0291 39371236 999
  68.013 2701454.2 68
  69.0083 14885500 377
  71.0605 5774318.5 146
  78.9402 20820608 528
  80.9737 3772454.8 95
  82.9949 12849872 326
  83.9904 11529780 292
  84.0446 13820087 350
  84.9855 10544293 267
  96.9508 31588974 801
  100.0217 17285036 438
  108.0554 2425864.2 61
  109.04 2278226.2 57
  114.9613 9053813 229
  125.0171 6966586.5 176
//