ACCESSION: MSBNK-Eawag-EQ332004
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 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$SPLASH: splash10-0002-9100000000-33d3827b1d5b1d8b0dd1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.7
72.9839 C3H2Cl+ 1 72.984 -1.15
77.0152 C3H6Cl+ 1 77.0153 -0.32
80.9735 CH2ClO2+ 1 80.9738 -3.25
81.0698 C6H9+ 1 81.0699 -0.82
93.07 C7H9+ 1 93.0699 1.43
95.0491 C6H7O+ 1 95.0491 -0.85
97.0649 C6H9O+ 1 97.0648 1.12
98.9842 CH4ClO3+ 1 98.9843 -1.5
126.9944 C6H4ClO+ 2 126.9945 -0.78
127.0182 C6H6ClN+ 2 127.0183 -0.85
131.9973 C5H5ClO2+ 2 131.9973 0.54
145.0051 C6H6ClO2+ 2 145.0051 -0.16
152.0621 C12H8+ 1 152.0621 0.25
153.07 C12H9+ 1 153.0699 0.48
154.9894 C7H4ClO2+ 2 154.9894 -0.28
155.0004 C9HNO2+ 2 155.0002 1.23
156.0084 C6H5ClN2O+ 2 156.0085 -0.46
233.036 C11H8ClN3O+ 1 233.035 4.24
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
67.0542 11928.7 1
72.9839 10812.3 1
77.0152 31313.5 4
80.9735 12520.1 1
81.0698 10473.1 1
93.07 8994.4 1
95.0491 14700 2
97.0649 8443 1
98.9842 6924706 999
126.9944 53669.6 7
127.0182 94499.5 13
131.9973 7242.4 1
145.0051 54536.4 7
152.0621 22469.5 3
153.07 9876.9 1
154.9894 734363.7 105
155.0004 36821.7 5
156.0084 9147.8 1
233.036 10517.1 1
//
