ACCESSION: MSBNK-LCSB-LU131805
RECORD_TITLE: Chlorbromuron; LC-ESI-QFT; MS2; CE: 75; 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 1318
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9173
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9171
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Chlorbromuron
CH$NAME: 3-(4-bromo-3-chlorophenyl)-1-methoxy-1-methylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H10BrClN2O2
CH$EXACT_MASS: 291.9614
CH$SMILES: CON(C)C(=O)NC1=CC(Cl)=C(Br)C=C1
CH$IUPAC: InChI=1S/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
CH$LINK: CAS
13360-45-7
CH$LINK: CHEBI
3608
CH$LINK: KEGG
C11009
CH$LINK: PUBCHEM
CID:25912
CH$LINK: INCHIKEY
NLYNUTMZTCLNOO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
24141
AC$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 75
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$CHROMATOGRAPHY: RETENTION_TIME 17.663 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 292.9687
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 959507.625
MS$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$SPLASH: splash10-0fb9-0920000000-ea0f7798be5d3f692c32
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0444 C2H6NO+ 1 60.0444 0.4
62.0601 C2H8NO+ 1 62.06 0.94
125.0028 C6H4ClN+ 2 125.0027 0.74
126.0107 C6H5ClN+ 2 126.0105 1.55
142.0053 C6H5ClNO+ 2 142.0054 -0.93
144.0212 C6H7ClNO+ 2 144.0211 0.71
153.0215 C7H6ClN2+ 1 153.0214 0.6
157.0288 C7H8ClNO+ 1 157.0289 -0.57
165.022 C8H6ClN2+ 1 165.0214 3.45
168.9523 C6H4BrN+ 2 168.9522 0.63
176.9102 C5H3BrCl+ 1 176.9101 0.47
181.0165 C8H6ClN2O+ 1 181.0163 0.97
182.0245 C8H7ClN2O+ 1 182.0241 1.91
196.9712 C7H6BrN2+ 3 196.9709 1.63
203.9212 C6H4BrClN+ 2 203.921 0.86
204.929 C6H5BrClN+ 2 204.9288 0.74
260.9426 C8H7BrClN2O+ 1 260.9425 0.37
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
60.0444 10496.6 80
62.0601 2389.9 18
125.0028 130748.6 999
126.0107 13649.3 104
142.0053 2628.4 20
144.0212 6178.4 47
153.0215 74749 571
157.0288 1739.4 13
165.022 2647 20
168.9523 46912.7 358
176.9102 49640.1 379
181.0165 20694.3 158
182.0245 7972.9 60
196.9712 3514.3 26
203.9212 32429.9 247
204.929 48808.2 372
260.9426 3066.1 23
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