MassBank Record: EQ332051



 Niclosamide; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ332051
RECORD_TITLE: Niclosamide; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Otto JDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3320

CH$NAME: Niclosamide CH$NAME: 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H8Cl2N2O4 CH$EXACT_MASS: 325.98611 CH$SMILES: C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O CH$IUPAC: InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19) CH$LINK: CAS 50-65-7 CH$LINK: KEGG D00436 CH$LINK: PUBCHEM CID:4477 CH$LINK: INCHIKEY RJMUSRYZPJIFPJ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4322 CH$LINK: COMPTOX DTXSID7040362
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 15.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 324.9794 MS$FOCUSED_ION: PRECURSOR_M/Z 324.9788 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00di-0029000000-07d09d3c05d206cf1709 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 170.9965 C6H4ClN2O2- 2 170.9967 -1.22 171.981 C3H6Cl2N2O2- 3 171.9812 -1.29 289.0023 C13H6ClN2O4- 1 289.0022 0.46 324.979 C13H7Cl2N2O4- 1 324.9788 0.44 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 170.9965 8140728.5 63 171.981 196123.4 1 289.0023 30664266 237 324.979 128906368 999 //

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