ACCESSION: MSBNK-Athens_Univ-AU106705
RECORD_TITLE: Triclabendazole; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1067
CH$NAME: Triclabendazole
CH$NAME: 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H9Cl3N2OS
CH$EXACT_MASS: 357.9501169
CH$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$LINK: KEGG
D07364
CH$LINK: PUBCHEM
CID:50248
CH$LINK: INCHIKEY
NQPDXQQQCQDHHW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
45565
CH$LINK: COMPTOX
DTXSID7043952
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 334.0617
MS$FOCUSED_ION: PRECURSOR_M/Z 358.9574
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-00di-0390000000-19e15a4b196227bf4cd1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
148.0083 C7H4N2S+ 4 148.009 -4.79
163.0323 C8H7N2S+ 3 163.0324 -0.6
165.0206 C11H3NO+ 4 165.0209 -2.08
167.0184 C5H10ClNOS+ 4 167.0166 10.73
170.9774 C9HNOS+ 5 170.9773 0.18
172.9732 C9[37]ClN2+ 1 172.9721 6.68
182.9778 C7H4ClN2S+ 5 182.9778 -0.2
196.9923 C10H7Cl2+ 4 196.9919 1.92
198.0017 C8H7ClN2S+ 5 198.0013 1.79
198.9725 C7H4ClN2OS+ 5 198.9727 -1.11
199.9743 C9[13]CClN2O+ 1 199.9733 5.23
200.9695 C7H4[37]ClN2OS+ 1 200.9703 -4.21
229.9894 C14H2N2S+ 3 229.9933 -17.24
239.0259 C13H7N2OS+ 2 239.0274 -6.3
242.0245 C13H7ClN2O+ 1 242.0241 1.41
244.0193 C10H10Cl2N2O+ 2 244.0165 11.61
250.9899 C12H7Cl2NO+ 3 250.9899 -0.25
251.9948 C12H8Cl2NO+ 3 251.9977 -11.61
252.9873 C12H7Cl[37]ClNO+ 1 252.9875 -0.88
272.9881 C13H6ClN2OS+ 4 272.9884 -0.93
273.9961 C13H7ClN2OS+ 3 273.9962 -0.43
274.9995 C12[13]CH7ClN2OS+ 1 275.0001 -2.14
275.9923 C13H7[37]ClN2OS+ 1 275.9938 -5.35
276.9949 C12[13]CH7[37]ClN2OS+ 1 276.9972 -8.17
280.9709 C12H7Cl2N2S+ 2 280.9702 2.5
307.9586 C13H6Cl2N2OS+ 4 307.9572 4.56
308.9657 C13H7Cl2N2OS+ 4 308.9651 2.13
309.963 C14H7Cl3NO+ 2 309.9588 13.55
343.934 C13H7Cl3N2OS+ 2 343.9339 0.16
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
148.0083 336 11
163.0323 1716 56
165.0206 2408 78
167.0184 388 12
170.9774 3848 126
172.9732 524 17
182.9778 512 16
196.9923 492 16
198.0017 1220 39
198.9725 9648 315
199.9743 492 16
200.9695 1624 53
229.9894 352 11
239.0259 344 11
242.0245 2320 75
244.0193 324 10
250.9899 2472 80
251.9948 376 12
252.9873 1000 32
272.9881 868 28
273.9961 30504 999
274.9995 2836 92
275.9923 5540 181
276.9949 1488 48
280.9709 676 22
307.9586 572 18
308.9657 1036 33
309.963 312 10
343.934 2108 69
//
