ACCESSION: MSBNK-BAFG-CSL23111015636
RECORD_TITLE: 1-Cyclohexyl-3-(2-methylphenyl)urea; 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$NAME: 1-Cyclohexyl-3-(2-methylphenyl)urea
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 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$SPLASH: splash10-00kr-9000000000-b67c948d66825ba4ad51
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  35.9989 1.6 27
  37.0067 12 208
  38.0027 1 17
  38.0144 11.1 192
  39.0226 57.6 999
  40.0299 1.5 26
  41.0258 0.9 15
  41.0375 2.7 46
  42.0331 1 17
  44.0122 1.2 20
  49.0065 1.7 29
  50.0143 9.5 164
  51.0219 12.8 222
  52.0169 2.9 50
  53.0375 1.4 24
  54.0325 2.9 50
  55.0531 1.2 20
  61.0062 1.1 19
  62.0139 3.6 62
  63.0215 4 69
  65.0374 30.1 522
  66.034 1.1 19
  66.045 13 225
  67.0396 1 17
  77.0376 2.5 43
  78.0321 1.7 29
  92.0479 5.2 90
  93.0557 4.5 78
//