ACCESSION: MSBNK-Eawag-EQ332054
RECORD_TITLE: Niclosamide; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-00di-0900000000-d166a8246615e944705a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0272 C6H3N- 1 89.0271 1.04
  105.0221 C6H3NO- 2 105.022 1.03
  135.0201 C6H3N2O2- 1 135.02 1.03
  140.9988 C6H4ClNO- 3 140.9987 0.99
  149.0119 C7H3NO3- 2 149.0118 0.26
  151.991 C7H3ClNO- 3 151.9909 0.63
  170.9968 C6H4ClN2O2- 2 170.9967 0.48
  171.9806 C6H3ClNO3- 3 171.9807 -0.32
  179.0099 C7H3N2O4- 1 179.0098 0.56
  215.0147 C12H6ClNO- 1 215.0143 1.91
  223.0279 C13H5NO3- 1 223.0275 1.83
  231.0093 C12H6ClNO2- 1 231.0093 0.02
  243.0093 C13H6ClNO2- 1 243.0093 0.06
  257.9964 C13H5ClNO3- 1 257.9963 0.41
  259.0038 C13H6ClNO3- 1 259.0042 -1.31
  289.0023 C13H6ClN2O4- 1 289.0022 0.46
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  89.0272 112781.2 1
  105.0221 6350967 58
  135.0201 15041470 138
  140.9988 2875785.2 26
  149.0119 600938.4 5
  151.991 2092217.6 19
  170.9968 108511104 999
  171.9806 234050.7 2
  179.0099 4364042 40
  215.0147 568104.6 5
  223.0279 277730.5 2
  231.0093 657275.9 6
  243.0093 2015005.8 18
  257.9964 289802.8 2
  259.0038 820862.1 7
  289.0023 1330173.1 12
//