ACCESSION: MSBNK-Eawag-EQ332056
RECORD_TITLE: Niclosamide; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 324.9794
MS$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$SPLASH: splash10-0abi-0900000000-10c251c2f1c5006a7f25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9986 C3NO- 1 65.9985 1.56
  88.0193 C6H2N- 1 88.0193 0.2
  89.0272 C6H3N- 1 89.0271 1.04
  105.0221 C6H3NO- 2 105.022 1.03
  116.0141 C7H2NO- 2 116.0142 -0.49
  120.0091 C6H2NO2- 2 120.0091 -0.35
  121.017 C6H3NO2- 2 121.0169 0.6
  133.0169 C7H3NO2- 2 133.0169 -0.28
  135.0202 C6H3N2O2- 1 135.02 1.18
  140.9989 C6H4ClNO- 3 140.9987 1.21
  149.0118 C7H3NO3- 2 149.0118 -0.41
  151.9909 C7H3ClNO- 3 151.9909 0.56
  170.9968 C6H4ClN2O2- 2 170.9967 0.77
  179.0099 C7H3N2O4- 1 179.0098 0.28
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.9986 338586.1 17
  88.0193 478663.9 24
  89.0272 805636.9 41
  105.0221 19548408 999
  116.0141 391208.2 19
  120.0091 102367.3 5
  121.017 378988.8 19
  133.0169 86670.2 4
  135.0202 15763929 805
  140.9989 1223514.9 62
  149.0118 371222.9 18
  151.9909 3463741 177
  170.9968 14905407 761
  179.0099 308876.8 15
//