ACCESSION: MSBNK-Eawag-EQ01139107
RECORD_TITLE: Pirimiphos-Ethyl; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0fr2-9300000000-276b86f7ffe02dfd0b69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.034 C3H4N+ 1 54.0338 2.88
  58.9951 C2H3S+ 1 58.995 0.97
  59.9902 CH2NS+ 1 59.9902 -0.28
  64.9787 H2O2P+ 1 64.9787 0.6
  66.0339 C4H4N+ 2 66.0338 1.51
  67.0291 C3H3N2+ 1 67.0291 0.25
  67.0416 C4H5N+ 1 67.0417 -0.48
  68.013 C3H2NO+ 1 68.0131 -1.73
  69.0083 C2HN2O+ 1 69.0083 -0.69
  71.0605 C3H7N2+ 1 71.0604 1.07
  78.9402 OPS+ 1 78.9402 -0.07
  80.9736 H2O3P+ 1 80.9736 0.18
  82.9951 C4H3S+ 2 82.995 1.52
  83.9903 C3H2NS+ 1 83.9902 1.22
  84.0444 C4H6NO+ 2 84.0444 0.43
  84.9853 C2HN2S+ 1 84.9855 -2.22
  96.9509 H2O2PS+ 1 96.9508 0.94
  99.0917 C5H11N2+ 2 99.0917 0.42
  100.0216 C4H6NS+ 2 100.0215 0.56
  108.0556 C5H6N3+ 1 108.0556 0.19
  109.0399 CH8N3OP+ 2 109.0399 -0.47
  114.9615 H4O3PS+ 1 114.9613 1.11
  115.0326 C4H7N2S+ 2 115.0324 1.47
  137.0714 C3H12N3OP+ 2 137.0713 1.01
  142.0435 C5H8N3S+ 1 142.0433 1.25
  153.0486 C3H12N3PS+ 2 153.0484 1.21
  154.0438 C6H8N3S+ 1 154.0433 2.96
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  54.034 1814155.2 24
  58.9951 8831254 118
  59.9902 2627921.8 35
  64.9787 18315082 245
  66.0339 5701227.5 76
  67.0291 74570800 999
  67.0416 5773147.5 77
  68.013 2563543.5 34
  69.0083 14662299 196
  71.0605 32726116 438
  78.9402 14886920 199
  80.9736 4506381 60
  82.9951 9616923 128
  83.9903 15033509 201
  84.0444 34089676 456
  84.9853 10738973 143
  96.9509 60112284 805
  99.0917 16477850 220
  100.0216 54984488 736
  108.0556 21097998 282
  109.0399 15467235 207
  114.9615 16587222 222
  115.0326 5147400.5 68
  137.0714 1928555 25
  142.0435 5847460 78
  153.0486 2262069.5 30
  154.0438 3308152.2 44
//