ACCESSION: MSBNK-BAFG-CSL23111014919
RECORD_TITLE: 1-Benzyl-3-cyclohexylurea; 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$NAME: 1-Benzyl-3-cyclohexylurea
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 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$SPLASH: splash10-000i-9000000000-fea658ebae8637f40047
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  35.9993 6.8 61
  37.0073 49.4 446
  38.0149 41.7 376
  39.023 110.6 999
  41.0384 3 27
  44.0125 2 18
  49.007 6 54
  50.0148 32.3 291
  51.0224 11.8 106
  59.9987 1.4 12
  61.0068 13.1 118
  62.0147 24.9 224
  63.0226 15.5 140
  65.0383 9 81
  74.0146 1.9 17
//