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MassBank Record: LU018703

N-(3,4-Dichlorophenyl)-N`-methylurea; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

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

ACCESSION: LU018703
RECORD_TITLE: N-(3,4-Dichlorophenyl)-N`-methylurea; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 187
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8700
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8699

CH$NAME: N-(3,4-Dichlorophenyl)-N'-methylurea
CH$NAME: 1-(3,4-dichlorophenyl)-3-methylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H8Cl2N2O
CH$EXACT_MASS: 218.0014
CH$SMILES: CNC(=O)NC1=CC(Cl)=C(Cl)C=C1
CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)
CH$LINK: CAS 3567-62-2
CH$LINK: CHEBI 83466
CH$LINK: PUBCHEM CID:19113
CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 18040

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.777 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 219.0086
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2310073.65625
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-03fr-0900000000-17b6a6f6dece5611767b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.22
  58.0288 C2H4NO+ 1 58.0287 0.73
  94.0652 C6H8N+ 1 94.0651 0.56
  95.049 C6H7O+ 1 95.0491 -1.36
  127.0184 C6H6ClN+ 1 127.0183 0.66
  131.9533 C5H2Cl2+ 1 131.9528 3.44
  137.071 C7H9N2O+ 1 137.0709 0.23
  145.9691 C6H4Cl2+ 1 145.9685 4.66
  159.007 C3H9Cl2N2O+ 1 159.0086 -10.64
  159.9715 C6H4Cl2N+ 1 159.9715 -0.15
  161.9873 C6H6Cl2N+ 1 161.9872 0.55
  175.0081 C8H9Cl2+ 1 175.0076 3
  187.9667 C7H4Cl2NO+ 1 187.9664 1.62
  219.0088 C8H9Cl2N2O+ 1 219.0086 0.82
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0386 1917.6 2
  58.0288 89983.5 125
  94.0652 24151.4 33
  95.049 1847.1 2
  127.0184 691442.8 962
  131.9533 5519.4 7
  137.071 15973.2 22
  145.9691 4020.2 5
  159.007 9785.4 13
  159.9715 19590.2 27
  161.9873 717357.6 999
  175.0081 5743 7
  187.9667 7576 10
  219.0088 36284.8 50
//

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