ACCESSION: MSBNK-BAFG-CSL23111014811
RECORD_TITLE: 3-Cyclohexyl-1,1-dibenzylurea; LC-ESI-QTOF; MS2; 150 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 3-Cyclohexyl-1,1-dibenzylurea
CH$FORMULA: C21H26N2O
CH$EXACT_MASS: 322.2045
CH$SMILES: O=C(NC1CCCCC1)N(Cc2ccccc2)Cc3ccccc3
CH$IUPAC: InChI=1S/C21H26N2O/c24-21(22-20-14-8-3-9-15-20)23(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,22,24)
CH$LINK: CAS NA
CH$LINK: INCHIKEY QAVDMLYEKOVQPL-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.103 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 323.2118
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-000i-9000000000-b5806b22d1eadaece7a7
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  35.9992 3.5 25
  37.0072 28.5 203
  38.0149 25.7 183
  39.0232 139.8 999
  41.0384 8.4 60
  49.0069 3.9 27
  50.0147 23.7 169
  51.0227 25 178
  61.0067 7.1 50
  62.0149 23.1 165
  63.0226 29.1 207
  65.0383 88.3 630
  77.0375 1.6 11
  89.0376 2.9 20
  91.0536 9.9 70
  115.0523 1.5 10
  139.0531 1.5 10
  163.0531 3.3 23
//
