ACCESSION: MSBNK-Eawag-EQ321156
RECORD_TITLE: Triclabendazole; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Beck B, 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 3211
CH$NAME: Triclabendazole
CH$NAME: Triclabendazol
CH$NAME: 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H9Cl3N2OS
CH$EXACT_MASS: 357.95012
CH$SMILES: CSc1[nH]c2cc(c(cc2n1)Oc3cccc(c3Cl)Cl)Cl
CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)
CH$LINK: CAS
68786-66-3
CH$LINK: PUBCHEM
CID:50248
CH$LINK: INCHIKEY
NQPDXQQQCQDHHW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
45565
CH$LINK: COMPTOX
DTXSID7043952
AC$INSTRUMENT: Q Exactive Plus 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 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$CHROMATOGRAPHY: RETENTION_TIME 14.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 358.9395
MS$FOCUSED_ION: PRECURSOR_M/Z 356.9428
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
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: splash10-0002-3900000000-79b4e72d8d6c11ae38cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.25
57.9757 CNS- 1 57.9757 0.28
65.9986 C3NO- 1 65.9985 0.65
74.0037 C5N- 1 74.0036 1.59
85.9803 C3HClN- 1 85.9803 0
89.0146 C5HN2- 1 89.0145 1.33
102.0224 C6H2N2- 1 102.0223 0.62
113.0145 C7HN2- 1 113.0145 -0.01
117.0097 C6HN2O- 1 117.0094 2
124.9801 C6H2ClO- 2 124.98 1.07
130.0173 C7H2N2O- 1 130.0173 -0.01
136.9912 C6H2ClN2- 1 136.9912 -0.21
152.9862 C6H2ClN2O- 1 152.9861 0.5
160.9568 C6H3Cl2O- 2 160.9566 1.1
160.9816 C7HN2OS- 1 160.9815 0.82
165.994 C7H3ClN2O- 1 165.9939 0.43
179.0019 C8H4ClN2O- 1 179.0018 0.54
196.9583 C7H2ClN2OS- 1 196.9582 0.58
211.982 C8H5ClN2OS- 1 211.9817 1.46
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
50.0036 75891.4 3
57.9757 8298778 368
65.9986 1861879.4 82
74.0037 28434.1 1
85.9803 180401.8 8
89.0146 51669.9 2
102.0224 89020.2 3
113.0145 98763.7 4
117.0097 27060.7 1
124.9801 51569.9 2
130.0173 283096.4 12
136.9912 55456.4 2
152.9862 1164557.2 51
160.9568 326922.9 14
160.9816 59110.1 2
165.994 499789.8 22
179.0019 291269.2 12
196.9583 22520888 999
211.982 43480.8 1
//
