ACCESSION: MSBNK-BAFG-CSL23111014813
RECORD_TITLE: 3-Cyclohexyl-1,1-dibenzylurea; LC-ESI-QTOF; MS2; 140 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 140
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$SPLASH: splash10-00kr-9000000000-f767ed628ff2f3e23551
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  35.9992 2.8 20
  37.0072 24.6 182
  38.015 21.2 157
  39.0232 130.9 970
  41.0384 9.9 73
  49.0068 3.6 26
  50.0148 19.6 145
  51.0227 23 170
  55.0535 1.6 11
  61.0067 6.9 51
  62.0148 18.4 136
  63.0225 30.2 223
  65.0384 134.7 999
  77.0375 1.9 14
  89.0378 2.5 18
  91.0537 22.1 163
  115.0535 2 14
  139.0539 1.8 13
  163.0534 4.4 32
  164.0602 1.6 11
//
