ACCESSION: MSBNK-Eawag-EQ01139503
RECORD_TITLE: Pyrimidifen; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-001i-0900000000-668b64bee0a1d83e8708
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  148.0871 C8H10N3+ 1 148.0869 1.05
  149.0962 C10H13O+ 2 149.0961 0.44
  150.1026 C8H12N3+ 1 150.1026 0.44
  157.0533 C7H10ClN2+ 1 157.0527 3.94
  158.048 C6H9ClN3+ 2 158.048 -0.01
  169.0401 C7H8ClN3+ 2 169.0401 0.13
  175.1119 C12H15O+ 2 175.1117 0.91
  184.0636 C8H11ClN3+ 2 184.0636 -0.04
  185.0705 C11H9N2O+ 2 185.0709 -2.19
  378.194 C20H29ClN3O2+ 1 378.1943 -0.76
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  148.0871 2152599 4
  149.0962 8648412 17
  150.1026 89936472 187
  157.0533 2187106.8 4
  158.048 1670940.5 3
  169.0401 1431967.5 2
  175.1119 4524833.5 9
  184.0636 480292320 999
  185.0705 4588552.5 9
  378.194 9018964 18
//