ACCESSION: MSBNK-Eawag-EQ332006
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 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$SPLASH: splash10-0002-9000000000-cf3d1288bd0150e477be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0229 C5H3+ 1 63.0229 -0.42
65.0386 C5H5+ 1 65.0386 -0.1
67.0542 C5H7+ 1 67.0542 0.05
72.9839 C3H2Cl+ 1 72.984 -0.33
77.0152 C3H6Cl+ 1 77.0153 -0.32
77.0385 C6H5+ 1 77.0386 -0.73
79.0541 C6H7+ 1 79.0542 -1.1
80.9735 CH2ClO2+ 1 80.9738 -3.75
81.0698 C6H9+ 1 81.0699 -1.07
91.0543 C7H7+ 1 91.0542 0.48
92.0495 C6H6N+ 1 92.0495 0.37
95.0491 C6H7O+ 1 95.0491 -0.33
98.9843 CH4ClO3+ 1 98.9843 -0.28
100.0072 C5H5Cl+ 1 100.0074 -1.99
110.0362 C6H6O2+ 2 110.0362 -0.19
126.9944 C6H4ClO+ 2 126.9945 -0.86
127.0183 C6H6ClN+ 2 127.0183 -0.54
131.9973 C5H5ClO2+ 2 131.9973 0.31
145.0051 C6H6ClO2+ 2 145.0051 0.46
152.0621 C12H8+ 1 152.0621 0.25
154.9895 C7H4ClO2+ 2 154.9894 0.11
155.0002 C9HNO2+ 2 155.0002 0.26
168.0569 C12H8O+ 1 168.057 -0.33
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
63.0229 15788.2 2
65.0386 6721.2 1
67.0542 14214.7 2
72.9839 126651.4 20
77.0152 8801.8 1
77.0385 6506.4 1
79.0541 9194.8 1
80.9735 13671.3 2
81.0698 8901.7 1
91.0543 10373 1
92.0495 6136.6 1
95.0491 19095.5 3
98.9843 6108668.5 999
100.0072 7648.3 1
110.0362 6149.7 1
126.9944 30004 4
127.0183 74259.8 12
131.9973 6767.4 1
145.0051 51084.8 8
152.0621 20020.7 3
154.9895 135632.7 22
155.0002 37921 6
168.0569 6679.4 1
//
