ACCESSION: MSBNK-Eawag-EQ332001
RECORD_TITLE: Niclosamide; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 149.0234
MS$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$SPLASH: splash10-0fka-5952000000-25e2c37ca8eb59d1db22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.015 C3H6Cl+ 1 77.0153 -3.43
  80.9735 CH2ClO2+ 1 80.9738 -3.75
  97.0647 C6H9O+ 1 97.0648 -0.53
  98.9841 CH4ClO3+ 1 98.9843 -2.2
  113.0597 C6H9O2+ 1 113.0597 0.12
  129.0103 C6H6ClO+ 2 129.0102 0.71
  139.0152 C4H8ClO3+ 1 139.0156 -3.15
  154.9893 C7H4ClO2+ 2 154.9894 -1.12
  174.9921 C4H9Cl2O3+ 1 174.9923 -1.12
  193.0028 C11HN2O2+ 1 193.0033 -2.45
  251.0001 C11H7Cl2N3+ 1 251.0012 -4.08
  326.9933 C13H9Cl2N2O4+ 1 326.9934 -0.36
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  77.015 11551.6 3
  80.9735 7441 2
  97.0647 6227.3 1
  98.9841 2005350.2 628
  113.0597 5395.8 1
  129.0103 4107.2 1
  139.0152 11621.2 3
  154.9893 138310.6 43
  174.9921 3188753.5 999
  193.0028 7429.4 2
  251.0001 2149898.8 673
  326.9933 956166.4 299
//