MassBank Record: MSBNK-BAFG-CSL23111015654
ACCESSION: MSBNK-BAFG-CSL23111015654
RECORD_TITLE: 1-Cyclohexyl-3-ethylurea; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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-c3a271f6d8dfce975b82
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
35.999 3.7 83
37.0068 28.5 644
38.0143 28.6 646
39.0224 44.2 999
40.0045 0.5 11
41.0375 1.3 29
43.028 1.2 27
44.0122 8.5 192
50.0142 0.7 15
51.0214 0.6 13
52.0049 0.6 13
53.0127 1.5 33
//