MassBank Record: MSBNK-Athens_Univ-AU241862
ACCESSION: MSBNK-Athens_Univ-AU241862
RECORD_TITLE: 3,4-Dichlorophenylurea; LC-ESI-QTOF; MS2; CE: Ramp 20.1-30.2 eV; R=35000; [M-H]-
DATE: 2019.03.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2418
CH$NAME: 3,4-Dichlorophenylurea
CH$NAME: 1-(3,4-Dichlorophenyl)urea
CH$NAME: (3,4-dichlorophenyl)urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H6Cl2N2O
CH$EXACT_MASS: 203.9857182
CH$SMILES: NC(=O)NC1=CC(Cl)=C(Cl)C=C1
CH$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: CHEBI
83464
CH$LINK: PUBCHEM
CID:16854
CH$LINK: INCHIKEY
CYESCLHCWJKRKM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
15972
CH$LINK: COMPTOX
DTXSID2041468
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.1-30.2 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.867 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 59.013
MS$FOCUSED_ION: PRECURSOR_M/Z 202.9784
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-0a4i-0900000000-7e723e8b869e9eecd875
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.9962 C6H3ClN- 1 123.996 1.84
159.9729 C6H4Cl2N- 1 159.9726 1.45
160.9768 C5[13]CH4Cl2N- 1 160.9754 8.69
161.9694 C6H4Cl[37]ClN- 1 161.9691 1.52
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
123.9962 632 109
159.9729 5744 999
160.9768 412 71
161.9694 2200 382
//