MassBank Record: MSBNK-BAFG-CSL23111014911
ACCESSION: MSBNK-BAFG-CSL23111014911
RECORD_TITLE: 1-Benzyl-3-cyclohexylurea; 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$NAME: 1-Benzyl-3-cyclohexylurea
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 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-bb686bde77c9e8ee4d8c
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
35.999 5.3 43
37.0073 41.2 335
38.0147 33.6 274
39.0231 122.5 999
41.0382 4.1 33
49.0068 5.3 43
50.0148 28.9 235
51.0226 14.7 119
61.0069 10.7 87
62.0148 22.2 181
63.0227 15.7 128
65.0383 20.6 167
74.0147 1.7 13
91.053 1.3 10
//