MassBank Record: MSBNK-BAFG-CSL23111015642
ACCESSION: MSBNK-BAFG-CSL23111015642
RECORD_TITLE: 1-Cyclohexyl-3-ethylurea; 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$NAME: 1-Cyclohexyl-3-ethylurea
CH$COMPOUND_CLASS:
CH$FORMULA: C9H18N2O
CH$EXACT_MASS: 170.1419
CH$SMILES: CCNC(=O)NC1CCCCC1
CH$IUPAC: InChI=1S/C9H18N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H2,10,11,12)
CH$LINK: CAS
36102-06-4
CH$LINK: INCHIKEY
BBUVNFZPAAVCSX-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 7.696 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 171.1492
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-b380ce63a2b85893d95d
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
35.9988 5 166
37.0068 30 999
38.0044 4.6 153
38.0143 22.4 745
39.0223 23.3 775
40.0044 0.7 23
43.0279 0.8 26
44.0123 4.9 163
50.0139 0.9 29
52.0044 0.6 19
53.0127 1.2 39
//