ACCESSION: MSBNK-BAFG-CSL23111015745
RECORD_TITLE: 1,3-Bis(2-methylphenyl)urea; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0f79-9000000000-6b426a68ec911b0044ad
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  35.999 1.7 35
  37.0071 10.6 220
  38.0147 9 187
  39.0229 48 999
  40.0297 1.1 22
  41.0256 1.2 24
  41.0383 0.8 16
  42.0331 1.5 31
  49.0066 3 62
  50.0147 19.3 401
  51.0223 21.5 447
  52.0175 2.9 60
  54.0334 3.4 70
  61.0065 2.7 56
  62.0145 5.8 120
  63.0222 5.9 122
  65.0273 0.8 16
  65.0381 26.4 549
  66.0337 1.5 31
  66.0453 7 145
  67.0409 1.1 22
  74.0144 1 20
  77.0377 3.4 70
  78.033 1.4 29
  92.0484 3 62
  93.0565 2.1 43
//