ACCESSION: MSBNK-Eawag-EQ01139105
RECORD_TITLE: Pirimiphos-Ethyl; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-006t-4900000000-fd28d660288a78ceb36b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.029 C3H3N2+ 1 67.0291 -0.44
  70.065 C4H8N+ 1 70.0651 -2.06
  71.0606 C3H7N2+ 1 71.0604 2.57
  74.0964 C4H12N+ 2 74.0964 0.02
  80.9737 H2O3P+ 1 80.9736 1.4
  84.0444 C4H6NO+ 2 84.0444 0.7
  88.0213 C3H6NS+ 1 88.0215 -2.56
  95.0605 C5H7N2+ 2 95.0604 1.83
  96.9508 H2O2PS+ 1 96.9508 0.54
  98.0969 C2H15N2P+ 2 98.0967 1.86
  99.0918 C5H11N2+ 2 99.0917 0.88
  100.0216 C4H6NS+ 2 100.0215 0.95
  108.0557 C5H6N3+ 1 108.0556 0.76
  109.005 C2H6O3P+ 1 109.0049 1.01
  109.0398 CH8N3OP+ 2 109.0399 -1.38
  109.076 C2H12N3P+ 2 109.0763 -3.42
  113.0167 C4H5N2S+ 2 113.0168 -1.01
  114.9615 H4O3PS+ 1 114.9613 1.31
  115.0321 C4H7N2S+ 1 115.0324 -2.84
  125.017 CH8N3PS+ 2 125.0171 -0.49
  136.0873 C7H10N3+ 2 136.0869 3.02
  137.0709 C7H9N2O+ 2 137.0709 -0.17
  139.1234 C4H18N3P+ 3 139.1233 1.07
  142.0433 C5H8N3S+ 1 142.0433 -0.25
  154.0434 C6H8N3S+ 1 154.0433 0.29
  154.0977 C7H12N3O+ 1 154.0975 1.24
  157.0797 C3H16N3PS+ 2 157.0797 0.18
  168.0588 C7H10N3S+ 1 168.059 -1.09
  170.0748 C7H12N3S+ 1 170.0746 0.73
  182.1288 C9H16N3O+ 1 182.1288 0.05
  196.0903 C9H14N3S+ 1 196.0903 0.12
  198.106 C9H16N3S+ 1 198.1059 0.5
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  67.029 26527798 191
  70.065 1645590.5 11
  71.0606 16704436 120
  74.0964 3211405 23
  80.9737 3047742.8 21
  84.0444 35164212 253
  88.0213 2981711 21
  95.0605 12036523 86
  96.9508 65250508 469
  98.0969 3049740.8 21
  99.0918 79731832 574
  100.0216 40018548 288
  108.0557 51258292 369
  109.005 4135164 29
  109.0398 8989553 64
  109.076 2880877 20
  113.0167 2883141 20
  114.9615 18781268 135
  115.0321 8557703 61
  125.017 10077589 72
  136.0873 12459775 89
  137.0709 11875118 85
  139.1234 7777600 56
  142.0433 33674820 242
  154.0434 2555846.2 18
  154.0977 48372484 348
  157.0797 7689646 55
  168.0588 4578144.5 32
  170.0748 138699408 999
  182.1288 44460448 320
  196.0903 4090544 29
  198.106 83877672 604
//