ACCESSION: MSBNK-Eawag-EQ332053
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 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$SPLASH: splash10-00di-0910000000-4aa0326731fc70d171de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0221 C6H3NO- 2 105.022 0.93
126.9956 C6H4ClO- 2 126.9956 0.03
135.0202 C6H3N2O2- 1 135.02 1.25
140.9988 C6H4ClNO- 3 140.9987 0.71
151.991 C7H3ClNO- 3 151.9909 0.95
170.9968 C6H4ClN2O2- 2 170.9967 0.48
171.9807 C6H3ClNO3- 3 171.9807 -0.08
179.0099 C7H3N2O4- 1 179.0098 0.56
201.9939 C10H3ClN2O- 2 201.9939 -0.34
215.0145 C12H6ClNO- 1 215.0143 0.84
223.0278 C13H5NO3- 1 223.0275 1.38
231.0094 C12H6ClNO2- 1 231.0093 0.59
243.0093 C13H6ClNO2- 1 243.0093 0.23
245.0124 C12H6ClN2O2- 1 245.0123 0.41
257.9965 C13H5ClNO3- 1 257.9963 0.76
259.0043 C13H6ClNO3- 1 259.0042 0.58
289.0023 C13H6ClN2O4- 1 289.0022 0.66
324.9792 C13H7Cl2N2O4- 1 324.9788 1
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
105.0221 1017206.8 7
126.9956 368261.6 2
135.0202 3323443 25
140.9988 960596.4 7
151.991 780214.8 5
170.9968 131928104 999
171.9807 446148.1 3
179.0099 4636109.5 35
201.9939 147552 1
215.0145 1917234.4 14
223.0278 1371510.8 10
231.0094 1923946 14
243.0093 2438349 18
245.0124 301625.2 2
257.9965 491557.3 3
259.0043 1795257 13
289.0023 15238372 115
324.9792 146062 1
//
