ACCESSION: MSBNK-Eawag-EQ01139106
RECORD_TITLE: Pirimiphos-Ethyl; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0fdk-7900000000-a5545bce6908a04a8220
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9951 C2H3S+ 1 58.995 1.23
  67.0291 C3H3N2+ 1 67.0291 0.47
  69.0084 C2HN2O+ 1 69.0083 0.75
  70.0652 C4H8N+ 2 70.0651 1.64
  71.0604 C3H7N2+ 1 71.0604 0.21
  74.0966 C4H12N+ 2 74.0964 1.87
  80.9738 H2O3P+ 1 80.9736 1.88
  83.9901 C3H2NS+ 1 83.9902 -2.14
  84.0444 C4H6NO+ 2 84.0444 0.25
  84.9856 C2HN2S+ 1 84.9855 0.74
  88.0217 C3H6NS+ 1 88.0215 1.86
  94.0655 C6H8N+ 3 94.0651 4.39
  95.06 C5H7N2+ 1 95.0604 -4.35
  96.9508 H2O2PS+ 1 96.9508 0.62
  99.0917 C5H11N2+ 2 99.0917 0.57
  100.0216 C4H6NS+ 2 100.0215 0.49
  108.0557 C5H6N3+ 1 108.0556 0.55
  109.0766 C2H12N3P+ 2 109.0763 2.39
  113.0167 C4H5N2S+ 2 113.0168 -0.81
  114.9612 H4O3PS+ 1 114.9613 -0.68
  115.0326 C4H7N2S+ 2 115.0324 1.41
  125.0172 CH8N3PS+ 2 125.0171 0.42
  126.0661 C5H8N3O+ 1 126.0662 -0.51
  136.0873 C7H10N3+ 2 136.0869 2.46
  137.0715 C3H12N3OP+ 2 137.0713 1.79
  141.0361 C5H7N3S+ 1 141.0355 4.39
  142.0435 C5H8N3S+ 1 142.0433 1.15
  153.0483 C3H12N3PS+ 2 153.0484 -0.58
  154.0433 C6H8N3S+ 1 154.0433 -0.51
  154.0978 C7H12N3O+ 1 154.0975 1.83
  168.0594 C7H10N3S+ 1 168.059 2.63
  170.0746 C7H12N3S+ 1 170.0746 0.01
  182.1291 C9H16N3O+ 1 182.1288 1.98
  198.1061 C9H16N3S+ 1 198.1059 0.66
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  58.9951 4052543 68
  67.0291 40046836 681
  69.0084 4471109.5 76
  70.0652 2831328 48
  71.0604 24343170 414
  74.0966 2968951.2 50
  80.9738 3600158.8 61
  83.9901 2413738.5 41
  84.0444 35199520 598
  84.9856 2879057.8 48
  88.0217 2694982 45
  94.0655 2950864.8 50
  95.06 8726223 148
  96.9508 52211232 888
  99.0917 58722776 999
  100.0216 50839676 864
  108.0557 43634252 742
  109.0766 2499520.8 42
  113.0167 1815069.1 30
  114.9612 14941439 254
  115.0326 8728109 148
  125.0172 17243982 293
  126.0661 6352927.5 108
  136.0873 5048497.5 85
  137.0715 7730319.5 131
  141.0361 3003397 51
  142.0435 23197340 394
  153.0483 13894425 236
  154.0433 3772701 64
  154.0978 20587188 350
  168.0594 3901691 66
  170.0746 37145540 631
  182.1291 6418107 109
  198.1061 8951790 152
//