ACCESSION: MSBNK-Eawag-EQ332055
RECORD_TITLE: Niclosamide; LC-ESI-QFT; MS2; CE: 75; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-00di-0900000000-8da8fb85b28f330b445d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9987 C3NO- 1 65.9985 2.01
  88.0194 C6H2N- 1 88.0193 1.45
  89.0272 C6H3N- 1 89.0271 0.92
  105.0221 C6H3NO- 2 105.022 0.93
  121.017 C6H3NO2- 2 121.0169 0.6
  135.0201 C6H3N2O2- 1 135.02 1.03
  140.9988 C6H4ClNO- 3 140.9987 0.5
  149.0119 C7H3NO3- 2 149.0118 0.26
  151.9909 C7H3ClNO- 3 151.9909 0.23
  170.9968 C6H4ClN2O2- 2 170.9967 0.59
  179.0099 C7H3N2O4- 1 179.0098 0.22
  215.0147 C12H6ClNO- 1 215.0143 1.63
  231.0096 C12H6ClNO2- 1 231.0093 1.36
  243.01 C13H6ClNO2- 1 243.0093 2.94
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.9987 89727 1
  88.0194 293418.1 6
  89.0272 340133.4 7
  105.0221 14306193 302
  121.017 451283.9 9
  135.0201 21361958 451
  140.9988 2477305 52
  149.0119 757091.6 16
  151.9909 3574280.8 75
  170.9968 47235272 999
  179.0099 1907831 40
  215.0147 252623.9 5
  231.0096 76039.4 1
  243.01 426295.3 9
//