ACCESSION: MSBNK-BAFG-CSL23111015746
RECORD_TITLE: 1,3-Bis(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$NAME: 1,3-Bis(2-methylphenyl)urea
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 11.062 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$SPLASH: splash10-0fri-9000000000-eaafbc391de7ebf2d840
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  35.999 1.4 29
  37.0071 8.2 173
  38.0147 7.6 161
  39.0229 47.1 999
  40.0306 1.3 27
  41.0259 1 21
  41.0379 0.6 12
  42.0336 1.1 23
  49.0069 2.8 59
  50.0146 16.6 352
  51.0225 21.1 447
  52.0177 3.1 65
  53.0376 0.5 10
  54.0331 3.5 74
  61.0061 2.3 48
  62.0141 5.3 112
  63.0222 6.9 146
  65.0381 44.3 939
  66.0353 2 42
  66.0455 15.2 322
  67.04 1.2 25
  74.0139 1.1 23
  77.0374 5.5 116
  78.0328 3 63
  92.0485 6.5 137
  93.0562 5.5 116
//