ACCESSION: MSBNK-BAFG-CSL23111014921
RECORD_TITLE: 1-Benzyl-3-cyclohexylurea; 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$NAME: 1-Benzyl-3-cyclohexylurea
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₄H₂₀N₂O
CH$EXACT_MASS: 232.1576
CH$SMILES: C1CCC(CC1)NC(=O)NCC2=CC=CC=C2
CH$IUPAC: InChI=1S/C14H20N2O/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H2,15,16,17)
CH$LINK: CAS 25855-24-7
CH$LINK: INCHIKEY OOAFBZIRZNUNQV-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 10.259 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 233.1649
MS$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$SPLASH: splash10-000i-9000000000-65bfd45eeb21bbfb2107
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  35.9991 3.3 22
  37.0073 31.2 215
  38.0148 27 186
  39.0232 144.5 999
  41.0384 9.4 64
  44.0128 1.8 12
  49.0071 3.7 25
  50.0148 22.2 153
  51.0226 20.4 141
  55.0538 1.7 11
  61.007 6.7 46
  62.0147 19.8 136
  63.0226 25.8 178
  65.0385 100.4 694
  74.0144 1.5 10
  91.0538 11.4 78
//