ACCESSION: MSBNK-BAFG-CSL23111014818
RECORD_TITLE: 3-Cyclohexyl-1,1-dibenzylurea; LC-ESI-QTOF; MS2; 100 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 100
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$SPLASH: splash10-00kf-9000000000-e7a333fc60a01ef5626b
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  37.007 7.7 13
  38.0146 6.8 11
  39.0229 82.5 143
  41.0384 20.9 36
  50.0143 7.4 12
  51.0222 14 24
  55.0536 19.5 33
  62.0142 7.2 12
  63.0223 29 50
  65.0384 552.1 959
  77.0377 6.4 11
  91.0539 574.8 999
  115.0526 6 10
  165.0685 31.1 54
//
