MassBank Record: MSBNK-BAFG-CSL23111015635
ACCESSION: MSBNK-BAFG-CSL23111015635
RECORD_TITLE: 1-Cyclohexyl-3-(2-methylphenyl)urea; LC-ESI-QTOF; MS2; 70 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$NAME: 1-Cyclohexyl-3-(2-methylphenyl)urea
CH$COMPOUND_CLASS:
CH$FORMULA: C14H20N2O
CH$EXACT_MASS: 232.1576
CH$SMILES: O=C(NC1CCCCC1)Nc2ccccc2C
CH$IUPAC: InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3,(H2,15,16,17)
CH$LINK: CAS
108238-76-2
CH$LINK: INCHIKEY
JYBQTDHFCBQLHP-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 11.026 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: splash10-0006-9000000000-068c38f5c3cd37ccdc9c
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
39.0226 36.9 52
41.0381 16.4 23
55.0535 93.2 133
65.0378 152.5 218
66.0455 96.3 138
77.0371 10.1 14
91.0531 160 229
92.048 29.5 42
93.0564 696 999
106.0636 15.3 21
108.079 7.3 10
//