MassBank Record: EQ332006



 Niclosamide; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ332006
RECORD_TITLE: Niclosamide; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (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 149.0234 MS$FOCUSED_ION: PRECURSOR_M/Z 326.9934 MS$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$SPLASH: splash10-0002-9000000000-cf3d1288bd0150e477be PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.0229 C5H3+ 1 63.0229 -0.42 65.0386 C5H5+ 1 65.0386 -0.1 67.0542 C5H7+ 1 67.0542 0.05 72.9839 C3H2Cl+ 1 72.984 -0.33 77.0152 C3H6Cl+ 1 77.0153 -0.32 77.0385 C6H5+ 1 77.0386 -0.73 79.0541 C6H7+ 1 79.0542 -1.1 80.9735 CH2ClO2+ 1 80.9738 -3.75 81.0698 C6H9+ 1 81.0699 -1.07 91.0543 C7H7+ 1 91.0542 0.48 92.0495 C6H6N+ 1 92.0495 0.37 95.0491 C6H7O+ 1 95.0491 -0.33 98.9843 CH4ClO3+ 1 98.9843 -0.28 100.0072 C5H5Cl+ 1 100.0074 -1.99 110.0362 C6H6O2+ 2 110.0362 -0.19 126.9944 C6H4ClO+ 2 126.9945 -0.86 127.0183 C6H6ClN+ 2 127.0183 -0.54 131.9973 C5H5ClO2+ 2 131.9973 0.31 145.0051 C6H6ClO2+ 2 145.0051 0.46 152.0621 C12H8+ 1 152.0621 0.25 154.9895 C7H4ClO2+ 2 154.9894 0.11 155.0002 C9HNO2+ 2 155.0002 0.26 168.0569 C12H8O+ 1 168.057 -0.33 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 63.0229 15788.2 2 65.0386 6721.2 1 67.0542 14214.7 2 72.9839 126651.4 20 77.0152 8801.8 1 77.0385 6506.4 1 79.0541 9194.8 1 80.9735 13671.3 2 81.0698 8901.7 1 91.0543 10373 1 92.0495 6136.6 1 95.0491 19095.5 3 98.9843 6108668.5 999 100.0072 7648.3 1 110.0362 6149.7 1 126.9944 30004 4 127.0183 74259.8 12 131.9973 6767.4 1 145.0051 51084.8 8 152.0621 20020.7 3 154.9895 135632.7 22 155.0002 37921 6 168.0569 6679.4 1 //

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