ACCESSION: MSBNK-BAFG-CSL23111015741
RECORD_TITLE: 1,3-Bis(2-methylphenyl)urea; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0f79-9000000000-957032b68afa330bbd79
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  35.9992 1.9 45
  37.0071 15.8 376
  38.0148 12.1 288
  39.0229 41.9 999
  40.0302 0.5 11
  41.0252 1 23
  42.0327 0.8 19
  49.0067 4.8 114
  50.0147 25.4 605
  51.0224 16.8 400
  52.0174 4.1 97
  53.0376 0.5 11
  54.0328 1.3 30
  61.0061 4.5 107
  62.0144 7.2 171
  63.0224 4.6 109
  65.0262 0.6 14
  65.0376 9.3 221
  66.033 1.1 26
  66.0453 1.8 42
  74.0135 1.2 28
  77.0372 1.1 26
  78.0324 0.9 21
  92.049 0.8 19
//