ACCESSION: MSBNK-BAFG-CSL23111015648
RECORD_TITLE: 1-Cyclohexyl-3-ethylurea; 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$NAME: 1-Cyclohexyl-3-ethylurea
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 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$SPLASH: splash10-000i-9000000000-13555eb9a5c1fb7fe45d
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  35.9984 1.9 25
  37.0067 14.6 194
  38.0029 3 40
  38.0143 14.5 193
  39.0225 74.9 999
  41.0379 10.1 134
  43.0281 0.9 12
  44.0124 17.1 228
  53.0124 1.3 17
  53.0371 2.8 37
  55.0532 7.3 97
//