ACCESSION: MSBNK-Eawag-EQ332003
RECORD_TITLE: Niclosamide; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0002-9100000000-2b567071c6cfa78ecf55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0152 C3H6Cl+ 1 77.0153 -0.06
  80.9736 CH2ClO2+ 1 80.9738 -2.76
  81.0699 C6H9+ 1 81.0699 -0.21
  95.0491 C6H7O+ 1 95.0491 -0.75
  97.0649 C6H9O+ 1 97.0648 1.12
  98.9842 CH4ClO3+ 1 98.9843 -1.7
  126.9944 C6H4ClO+ 2 126.9945 -1.01
  127.0182 C6H6ClN+ 2 127.0183 -0.62
  129.0103 C6H6ClO+ 2 129.0102 1.02
  145.0051 C6H6ClO2+ 2 145.0051 0.04
  152.0621 C12H8+ 1 152.0621 0.38
  153.0701 C12H9+ 1 153.0699 1.2
  154.9894 C7H4ClO2+ 2 154.9894 -0.28
  174.9922 C4H9Cl2O3+ 1 174.9923 -0.95
  198.9907 C7H4ClN2O3+ 2 198.9905 0.87
  233.0362 C11H8ClN3O+ 1 233.035 4.97
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  77.0152 27385.2 3
  80.9736 12408.3 1
  81.0699 11626.2 1
  95.0491 14201.9 1
  97.0649 8542.3 1
  98.9842 7213459.5 999
  126.9944 22413.6 3
  127.0182 81836.2 11
  129.0103 12151.2 1
  145.0051 15110.9 2
  152.0621 10730.1 1
  153.0701 15745.3 2
  154.9894 973015.2 134
  174.9922 24480.1 3
  198.9907 11153.9 1
  233.0362 23572.9 3
//