ACCESSION: MSBNK-Eawag-EQ01139505
RECORD_TITLE: Pyrimidifen; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0kai-0900000000-81632bb11dda2b433e4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0446 C4H5N2+ 1 81.0447 -1.19
  91.0543 C7H7+ 1 91.0542 0.33
  95.0601 C5H7N2+ 1 95.0604 -2.58
  115.0058 C4H4ClN2+ 2 115.0058 0.53
  122.0713 C6H8N3+ 1 122.0713 -0.11
  130.0293 C5H7ClN2+ 2 130.0292 0.63
  133.0638 C7H7N3+ 1 133.0634 2.35
  134.0717 C7H8N3+ 1 134.0713 3.38
  135.0792 C7H9N3+ 1 135.0791 0.88
  141.0216 C6H6ClN2+ 2 141.0214 1.49
  142.0291 C6H7ClN2+ 2 142.0292 -1.2
  148.0871 C8H10N3+ 1 148.0869 1.05
  149.0956 C10H13O+ 1 149.0961 -3.14
  150.1027 C8H12N3+ 1 150.1026 0.55
  157.0398 C9H5N2O+ 2 157.0396 0.84
  157.0534 C7H10ClN2+ 1 157.0527 4.72
  158.0477 C9H6N2O+ 2 158.0475 1.44
  169.0402 C7H8ClN3+ 2 169.0401 0.31
  184.0637 C8H11ClN3+ 2 184.0636 0.37
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  81.0446 1453359.9 9
  91.0543 2429742.5 15
  95.0601 4487215.5 28
  115.0058 18785184 120
  122.0713 4199852.5 26
  130.0293 55269916 354
  133.0638 1482092.5 9
  134.0717 1262301.1 8
  135.0792 9480408 60
  141.0216 2792377.2 17
  142.0291 10121371 64
  148.0871 10144823 65
  149.0956 3752827.5 24
  150.1027 150690384 966
  157.0398 129529592 831
  157.0534 17838564 114
  158.0477 7743999 49
  169.0402 34263384 219
  184.0637 155711200 999
//