MassBank Record: MSBNK-BAFG-CSL23111010811
ACCESSION: MSBNK-BAFG-CSL23111010811
RECORD_TITLE: 1-(3,4-Dichlorophenyl)urea; LC-ESI-QTOF; MS2; 70 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$NAME: 1-(3,4-Dichlorophenyl)urea
CH$COMPOUND_CLASS: Herbicide; Transformation_product
CH$FORMULA: C7H6Cl2N2O
CH$EXACT_MASS: 203.9857
CH$SMILES: C1=CC(=C(C=C1NC(=O)N)Cl)Cl
CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
CH$LINK: CAS
2327-02-8
CH$LINK: INCHIKEY
CYESCLHCWJKRKM-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 8.797 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 204.993
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: splash10-016u-9500000000-86956db58e165620ac4b
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
44.0248 0.8 43
62.0246 0.6 32
63.0301 2.4 129
64.0384 1.5 81
65.0458 18.5 999
66.0418 0.6 32
72.9886 2.3 124
73.013 0.7 37
74.0207 5.5 297
75.0278 0.9 48
82.949 0.9 48
90.0368 0.7 37
91.0452 1.7 91
92.053 10.5 567
99.0023 1.9 102
100.0104 7.6 410
108.9856 2 108
125.0066 1.3 70
126.0115 0.9 48
127.0195 17.3 934
132.9619 1.6 86
//