MassBank Record: MSBNK-BAFG-CSL23111014914
ACCESSION: MSBNK-BAFG-CSL23111014914
RECORD_TITLE: 1-Benzyl-3-cyclohexylurea; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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-9000000000-9472ba4147a6edafa100
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
35.9993 8.3 80
37.0072 55.8 541
38.0148 47.4 460
39.023 102.9 999
41.038 1.6 15
49.0069 7.9 76
50.0148 36.8 357
51.0224 10.7 103
59.9986 1.4 13
61.0069 16 155
62.0148 24.7 239
63.0226 11.7 113
65.0376 5.4 52
74.0144 1.8 17
//