MassBank Record: MSBNK-BAFG-CSL23111015739
ACCESSION: MSBNK-BAFG-CSL23111015739
RECORD_TITLE: 1,3-Bis(2-methylphenyl)urea; LC-ESI-QTOF; MS2; 140 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$NAME: 1,3-Bis(2-methylphenyl)urea
CH$COMPOUND_CLASS:
CH$FORMULA: C15H16N2O
CH$EXACT_MASS: 240.1263
CH$SMILES: CC1=CC=CC=C1NC(=O)NC2=CC=CC=C2C
CH$IUPAC: InChI=1S/C15H16N2O/c1-11-7-3-5-9-13(11)16-15(18)17-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H2,16,17,18)
CH$LINK: CAS
617-07-2
CH$LINK: INCHIKEY
WVYBLYKUAKXDLA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 11.062 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 241.1336
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: splash10-0f79-9000000000-84503f6c9b4826fa9095
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
35.9991 2 41
37.0072 13.6 284
38.0148 12.2 255
39.023 47.7 999
40.0301 1 20
41.026 1.8 37
41.038 0.7 14
42.0335 1.2 25
49.0069 4.3 90
50.0147 23.7 496
51.0225 20 418
52.0175 4 83
53.0378 0.5 10
54.0334 1.7 35
61.0066 3.5 73
62.0142 6.4 134
63.0224 4.3 90
65.038 16.7 349
66.0331 1.3 27
66.045 4.4 92
67.0399 0.5 10
74.0139 1.1 23
77.0384 1.9 39
78.0323 0.9 18
92.0484 1.6 33
93.0565 0.6 12
//