ACCESSION: MSBNK-BAFG-CSL23111014804
RECORD_TITLE: 3-Cyclohexyl-1,1-dibenzylurea; LC-ESI-QTOF; MS2; 130 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 130
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$SPLASH: splash10-014r-9000000000-10ed643295318f7a42f5
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  35.9992 2.1 11
  37.0072 17.8 97
  38.0149 15.5 84
  39.023 122.9 672
  41.0383 13.6 74
  49.0071 3.1 16
  50.0146 15.8 86
  51.0225 22.5 123
  55.0535 2.1 11
  61.0068 4.5 24
  62.0144 15.2 83
  63.0224 28.7 157
  65.0384 182.6 999
  77.0375 3 16
  89.0377 2.9 15
  91.0536 44.4 242
  115.0531 2.7 14
  163.053 3.9 21
  164.0608 2.7 14
  165.0687 2.9 15
//
