ACCESSION: MSBNK-BAFG-CSL23111014812
RECORD_TITLE: 3-Cyclohexyl-1,1-dibenzylurea; LC-ESI-QTOF; MS2; 110 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 110
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$SPLASH: splash10-014l-9000000000-eb7316088d76db0110cd
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  37.0071 11.5 25
  38.0147 10.2 22
  39.023 106.7 239
  41.0383 21.8 48
  50.0146 9.2 20
  51.0224 19.9 44
  55.0537 10.3 23
  62.0142 10.1 22
  63.0225 34 76
  65.0384 445.3 999
  77.0374 4.9 10
  91.0538 282.9 634
  115.0533 5.1 11
  164.06 6 13
  165.0687 20.1 45
//
