ACCESSION: MSBNK-LCSB-LU018702
RECORD_TITLE: N-(3,4-Dichlorophenyl)-N`-methylurea; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
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 8691
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8688
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 1110335.25
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: splash10-03xr-0930000000-724247b743f01bc13382
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0288 C2H4NO+ 1 58.0287 0.27
94.0652 C6H8N+ 1 94.0651 1.05
127.0184 C6H6ClN+ 1 127.0183 0.36
137.071 C7H9N2O+ 1 137.0709 0.23
159.0073 C3H9Cl2N2O+ 1 159.0086 -8.44
159.9709 C6H4Cl2N+ 1 159.9715 -3.97
161.9872 C6H6Cl2N+ 1 161.9872 0.36
175.008 C8H9Cl2+ 1 175.0076 2.39
187.9664 C7H4Cl2NO+ 1 187.9664 -0.01
219.0085 C8H9Cl2N2O+ 1 219.0086 -0.58
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
58.0288 43237.3 58
94.0652 23056 30
127.0184 106852.1 143
137.071 16455.3 22
159.0073 13535.8 18
159.9709 3068.9 4
161.9872 744466.8 999
175.008 1923.4 2
187.9664 6023.4 8
219.0085 376600.8 505
//
