ACCESSION: MSBNK-Eawag-EQ332005
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 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$SPLASH: splash10-0002-9000000000-9cee7be3f0ec47a2cf6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.84
72.9839 C3H2Cl+ 1 72.984 -0.47
77.0152 C3H6Cl+ 1 77.0153 -0.32
79.0542 C6H7+ 1 79.0542 -0.08
81.0699 C6H9+ 1 81.0699 0.04
91.0541 C7H7+ 1 91.0542 -0.95
95.0491 C6H7O+ 1 95.0491 -0.75
98.9843 CH4ClO3+ 1 98.9843 -0.89
105.0446 C6H5N2+ 1 105.0447 -0.9
105.07 C8H9+ 1 105.0699 0.79
109.0286 C6H5O2+ 2 109.0284 1.51
109.0648 C7H9O+ 1 109.0648 0.45
113.9868 C5H3ClO+ 2 113.9867 0.76
126.9945 C6H4ClO+ 2 126.9945 -0.23
127.0182 C6H6ClN+ 2 127.0183 -0.62
131.9972 C5H5ClO2+ 2 131.9973 -0.14
145.0051 C6H6ClO2+ 2 145.0051 0.25
152.062 C12H8+ 1 152.0621 -0.08
154.9894 C7H4ClO2+ 2 154.9894 -0.02
154.9998 C9HNO2+ 1 155.0002 -2.32
168.057 C12H8O+ 1 168.057 0.32
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
67.0542 10990.4 1
72.9839 44494.1 6
77.0152 17985.8 2
79.0542 8124.6 1
81.0699 10848.1 1
91.0541 10510.4 1
95.0491 18872.3 2
98.9843 6434224 999
105.0446 6664 1
105.07 6982.7 1
109.0286 9861.1 1
109.0648 7080.1 1
113.9868 6449.8 1
126.9945 53686.6 8
127.0182 97457.4 15
131.9972 8243.8 1
145.0051 67812.9 10
152.062 23194.5 3
154.9894 319667.6 49
154.9998 58588.1 9
168.057 10497.6 1
//
