ACCESSION: MSBNK-Eawag-EQ01139508
RECORD_TITLE: Pyrimidifen; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-014i-4900000000-691171f5e605f0c1af04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 2.06
  52.0182 C3H2N+ 1 52.0182 -0.38
  53.0387 C4H5+ 1 53.0386 1.91
  54.0338 C3H4N+ 1 54.0338 -0.58
  56.0495 C3H6N+ 1 56.0495 -0.41
  62.9996 C2H4Cl+ 1 62.9996 0.1
  66.0339 C4H4N+ 1 66.0338 1.86
  67.0292 C3H3N2+ 1 67.0291 1.16
  67.0417 C4H5N+ 1 67.0417 0.2
  68.0495 C4H6N+ 1 68.0495 0.06
  74.987 C2H2ClN+ 1 74.987 0.1
  77.0387 C6H5+ 1 77.0386 2.22
  78.0341 C5H4N+ 1 78.0338 3.74
  79.0542 C6H7+ 1 79.0542 -0.15
  80.0368 C4H4N2+ 1 80.0369 -1.64
  80.0495 C5H6N+ 1 80.0495 0.14
  81.0448 C4H5N2+ 1 81.0447 1.07
  85.9792 C3HClN+ 1 85.9792 -0.41
  86.9993 C4H4Cl+ 1 86.9996 -3.51
  87.995 C3H3ClN+ 1 87.9949 1.14
  90.0106 C3H5ClN+ 1 90.0105 1.34
  91.0541 C7H7+ 1 91.0542 -1.01
  93.045 C5H5N2+ 1 93.0447 3.13
  94.0402 C4H4N3+ 1 94.04 2.34
  94.0652 C6H8N+ 1 94.0651 1.22
  95.0605 C5H7N2+ 1 95.0604 1.83
  98.987 C4H2ClN+ 1 98.987 -0.64
  102.0108 C4H5ClN+ 1 102.0105 2.79
  105.0447 C6H5N2+ 1 105.0447 -0.15
  106.0526 C6H6N2+ 1 106.0525 0.04
  107.0478 C5H5N3+ 1 107.0478 0.38
  107.06 C6H7N2+ 1 107.0604 -3.71
  114.0106 C5H5ClN+ 1 114.0105 0.77
  115.0058 C4H4ClN2+ 2 115.0058 0.2
  116.0135 C4H5ClN2+ 2 116.0136 -0.25
  121.076 C7H9N2+ 1 121.076 -0.28
  129.0214 C5H6ClN2+ 2 129.0214 0.26
  130.0293 C5H7ClN2+ 2 130.0292 0.63
  133.0635 C7H7N3+ 1 133.0634 0.06
  134.0714 C7H8N3+ 1 134.0713 0.64
  135.079 C7H9N3+ 1 135.0791 -0.48
  141.0218 C6H6ClN2+ 1 141.0214 2.68
  142.0295 C6H7ClN2+ 1 142.0292 1.92
  143.0244 C5H6ClN3+ 2 143.0245 -0.52
  150.1026 C8H12N3+ 1 150.1026 0.34
  169.0404 C7H8ClN3+ 2 169.0401 1.75
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  51.023 8142351 59
  52.0182 2386312.8 17
  53.0387 4637433 33
  54.0338 9668645 70
  56.0495 15017723 109
  62.9996 1092182.2 7
  66.0339 2370235.2 17
  67.0292 2571590.8 18
  67.0417 3816331 27
  68.0495 7972427.5 57
  74.987 6710413.5 48
  77.0387 3203015 23
  78.0341 7031378.5 51
  79.0542 1545414.4 11
  80.0368 2126760.8 15
  80.0495 12219511 88
  81.0448 6859141 49
  85.9792 3275177 23
  86.9993 5580235.5 40
  87.995 1956773.9 14
  90.0106 3803894.8 27
  91.0541 2430002 17
  93.045 4593923 33
  94.0402 1095736.9 7
  94.0652 1760959.8 12
  95.0605 11421075 82
  98.987 2315106 16
  102.0108 1193747.1 8
  105.0447 3037379.5 22
  106.0526 3725246.5 27
  107.0478 2076512.6 15
  107.06 6186107.5 44
  114.0106 2061624.5 14
  115.0058 137574576 999
  116.0135 1584697.8 11
  121.076 2062667.8 14
  129.0214 3362376.2 24
  130.0293 2628055.8 19
  133.0635 2983060.8 21
  134.0714 43932336 319
  135.079 17790378 129
  141.0218 7361992.5 53
  142.0295 3341202.2 24
  143.0244 1407500.9 10
  150.1026 2810972.2 20
  169.0404 3872167.8 28
//