ACCESSION: MSBNK-BAFG-CSL23111015748
RECORD_TITLE: 1,3-Bis(2-methylphenyl)urea; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-014i-9000000000-e4c24c80c4c039c2deb7
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  37.0072 5.6 54
  38.0148 4 38
  39.0229 45 437
  40.0303 2.2 21
  41.0259 1.2 11
  41.0374 2.1 20
  42.0333 1.1 10
  49.0065 1.8 17
  50.0146 10.3 100
  51.0225 21.4 207
  52.0178 2.4 23
  53.038 1.1 10
  54.0333 4.9 47
  62.0142 3.5 34
  63.0225 6.9 67
  65.0382 102.8 999
  66.0459 65 631
  67.0414 2.8 27
  77.0378 11.1 107
  78.033 5.5 53
  91.0534 4.8 46
  92.0488 23.3 226
  93.0567 48.8 474
  106.0647 2.1 20
//