ACCESSION: MSBNK-KWR-KW106203
RECORD_TITLE: 1,3-diethyldiphenylurea; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+
DATE: 2017.03.12
AUTHORS: Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1062

CH$NAME: 1,3-diethyldiphenylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₀N₂O
CH$EXACT_MASS: 268.1576
CH$SMILES: CCN(C(=O)N(CC)c1ccccc1)c2ccccc2
CH$IUPAC: InChI=1S/C17H20N2O/c1-3-18(15-11-7-5-8-12-15)17(20)19(4-2)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3
CH$LINK: CAS 85-98-3
CH$LINK: PUBCHEM CID:6828
CH$LINK: INCHIKEY PZIMIYVOZBTARW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6567
CH$LINK: COMPTOX DTXSID8025040

AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS II
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 23.996 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid

MS$FOCUSED_ION: BASE_PEAK 269.1648
MS$FOCUSED_ION: PRECURSOR_M/Z 269.1648
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0

PK$SPLASH: splash10-0002-0900000000-405ac085f65a69fe1977
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.1386 C3H17N2+ 1 81.1386 0.3
  92.0494 C6H6N+ 1 92.0495 -0.4
  120.0443 C7H6NO+ 1 120.0444 -0.53
  148.0757 C9H10NO+ 1 148.0757 -0.05
  159.019 C8H3N2O2+ 1 159.0189 0.49
  162.091 C10H12NO+ 1 162.0913 -1.89
  175.0372 C8H5N3O2+ 1 175.0376 -2.18
  226.0291 C16H4NO+ 1 226.0287 1.45
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  81.1386 37100.3 1
  92.0494 401641.8 10
  120.0443 16775109 456
  148.0757 36716388 999
  159.019 40735.5 1
  162.091 40607.7 1
  175.0372 39369.1 1
  226.0291 44503.8 1
//