MassBank Record: MSBNK-BAFG-CSL23111015626
ACCESSION: MSBNK-BAFG-CSL23111015626
RECORD_TITLE: 1-Cyclohexyl-3-(2-methylphenyl)urea; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-00kf-9000000000-b0d735254f30885dd130
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
37.0064 4.7 14
38.0144 3.8 12
39.0224 45.6 144
41.0377 11.2 35
50.0138 3.4 10
51.0218 6.5 20
53.0375 4 12
54.0325 3.5 11
55.0533 34.2 108
63.0214 3.8 12
65.0376 133.6 423
66.0454 109.8 347
67.04 4.6 14
77.0374 9.3 29
78.0323 5.8 18
91.0527 47.3 149
92.048 39.1 123
93.0563 315.5 999
106.0637 6.9 21
//