MassBank Record: MSBNK-BAFG-CSL23111015625
ACCESSION: MSBNK-BAFG-CSL23111015625
RECORD_TITLE: 1-Cyclohexyl-3-(2-methylphenyl)urea; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-00kr-9000000000-50896a40143c26158b5d
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
35.9985 1.2 21
37.0065 9.8 178
38.0036 0.8 14
38.0144 10.5 190
39.0224 55 999
40.0296 1.1 19
41.0259 0.9 16
41.0377 3.5 63
42.033 0.9 16
44.0121 1.3 23
49.0061 1.2 21
50.014 7.8 141
51.0219 12.6 228
52.017 1.8 32
53.0372 1.4 25
54.0331 3.3 59
55.0531 1.9 34
61.0058 0.7 12
62.0134 2.4 43
63.0214 3.3 59
65.0373 43.9 797
66.0449 25 454
67.0405 1.7 30
77.0371 4.4 79
78.0323 2.8 50
79.0522 0.6 10
91.0523 0.8 14
92.0478 9.2 167
93.0555 12.3 223
106.0632 0.8 14
//