ACCESSION: MSBNK-Eawag-EQ01139506
RECORD_TITLE: Pyrimidifen; 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 11395

CH$NAME: Pyrimidifen
CH$NAME: 5-chloro-N-[2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]ethyl]-6-ethylpyrimidin-4-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₈ClN₃O₂
CH$EXACT_MASS: 377.1870
CH$SMILES: CCC1=C(C(=NC=N1)NCCOC2=C(C(=C(C=C2)CCOCC)C)C)Cl
CH$IUPAC: InChI=1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24)
CH$LINK: CAS 105779-78-0
CH$LINK: CHEBI 38604
CH$LINK: KEGG C18603
CH$LINK: PUBCHEM CID:6451139
CH$LINK: INCHIKEY ITKAIUGKVKDENI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4953620

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-407
AC$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 11.376 min

MS$FOCUSED_ION: BASE_PEAK 378.1939
MS$FOCUSED_ION: PRECURSOR_M/Z 378.1943
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$SPLASH: splash10-0fsi-0900000000-3f12ee51953182e83518
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 1.97
  80.0494 C5H6N+ 1 80.0495 -0.72
  81.0447 C4H5N2+ 1 81.0447 0.13
  85.9793 C3HClN+ 1 85.9792 1.45
  86.9995 C4H4Cl+ 1 86.9996 -1.23
  90.0106 C3H5ClN+ 1 90.0105 1.09
  91.0543 C7H7+ 1 91.0542 1.17
  94.0652 C6H8N+ 1 94.0651 0.41
  95.0604 C5H7N2+ 1 95.0604 0.55
  102.0106 C4H5ClN+ 1 102.0105 0.54
  103.0183 C4H6ClN+ 2 103.0183 -0.4
  105.0698 C8H9+ 1 105.0699 -1.15
  115.0057 C4H4ClN2+ 2 115.0058 -0.07
  121.0765 C7H9N2+ 1 121.076 4.32
  122.0715 C6H8N3+ 1 122.0713 1.89
  129.0215 C5H6ClN2+ 2 129.0214 0.85
  130.0293 C5H7ClN2+ 2 130.0292 0.39
  133.0635 C7H7N3+ 1 133.0634 0.63
  134.0713 C7H8N3+ 1 134.0713 -0.15
  135.0791 C7H9N3+ 1 135.0791 0.31
  141.0216 C6H6ClN2+ 2 141.0214 1.49
  142.0293 C6H7ClN2+ 2 142.0292 0.84
  143.025 C5H6ClN3+ 1 143.0245 3.86
  148.0874 C8H10N3+ 1 148.0869 3.22
  150.1026 C8H12N3+ 1 150.1026 0.04
  156.0455 C7H9ClN2+ 1 156.0449 3.95
  158.0479 C6H9ClN3+ 2 158.048 -0.39
  169.0401 C7H8ClN3+ 2 169.0401 0.13
  184.0636 C8H11ClN3+ 2 184.0636 -0.21
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  56.0496 2251536.5 26
  80.0494 1912772 22
  81.0447 4049666.5 47
  85.9793 4007512.8 47
  86.9995 3301947 38
  90.0106 1861876.6 21
  91.0543 2041630.4 23
  94.0652 2712862.2 31
  95.0604 11300426 132
  102.0106 1209624.8 14
  103.0183 2658606 31
  105.0698 1965320 23
  115.0057 51394192 602
  121.0765 1805636 21
  122.0715 6582578.5 77
  129.0215 3605997.5 42
  130.0293 68405472 802
  133.0635 3085094.5 36
  134.0713 5146899.5 60
  135.0791 30120234 353
  141.0216 3044968.8 35
  142.0293 13132340 154
  143.025 4599586 53
  148.0874 8664738 101
  150.1026 85161584 999
  156.0455 1495664.6 17
  158.0479 4224042 49
  169.0401 39717856 465
  184.0636 49648460 582
//