MassBank Record: UA003303

Home Search Record Index

N,N`-dimethyl-N,N`-diphenylurea; APCI-ITFT; MS2; CE: 35%; R=30000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: UA003303
RECORD_TITLE: N,N`-dimethyl-N,N`-diphenylurea; APCI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 33

CH$NAME: N,N`-dimethyl-N,N`-diphenylurea
CH$NAME: 1,3-dimethyl-1,3-diphenylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H16N2O
CH$EXACT_MASS: 240.126299999999986312104738317430019378662109375
CH$SMILES: O=C(N(c1ccccc1)C)N(c2ccccc2)C
CH$IUPAC: InChI=1S/C15H16N2O/c1-16(13-9-5-3-6-10-13)15(18)17(2)14-11-7-4-8-12-14/h3-12H,1-2H3
CH$LINK: CAS 611-92-7
CH$LINK: CHEMSPIDER 11423
CH$LINK: COMPTOX DTXSID3044964
CH$LINK: INCHIKEY ADCBKYIHQQCFHE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:11917

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment
AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME N/A min
AC$CHROMATOGRAPHY: SOLVENT A methanol
AC$CHROMATOGRAPHY: SOLVENT B N/A

MS$FOCUSED_ION: BASE_PEAK 241.1335
MS$FOCUSED_ION: PRECURSOR_M/Z 241.1335
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.5.2.3

PK$SPLASH: splash10-001i-0900000000-62f21140129ad250c408
PK$ANNOTATION: 77.0384 C6H5+ 1 77.0386 -2.29
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  77.0384 3901.8 1
  106.0658 211065.5136 56
  134.0609 3714422.6 999
//