ACCESSION: MSBNK-Athens_Univ-AU106605
RECORD_TITLE: Tiabendazole; 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 1066

CH$NAME: Tiabendazole
CH$NAME: Thiabendazole
CH$NAME: 4-(1H-benzimidazol-2-yl)-1,3-thiazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₇N₃S
CH$EXACT_MASS: 201.0360682
CH$SMILES: c1ccc2c(c1)[nH]c(n2)c3cscn3
CH$IUPAC: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
CH$LINK: CAS 148-79-8
CH$LINK: CHEBI 45979
CH$LINK: KEGG C07131
CH$LINK: PUBCHEM CID:5430
CH$LINK: INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5237
CH$LINK: COMPTOX DTXSID0021337

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 6.1 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$FOCUSED_ION: BASE_PEAK 202.043
MS$FOCUSED_ION: PRECURSOR_M/Z 202.0433
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$SPLASH: splash10-001i-0900000000-869b5011abd24f891c6f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0523 C7H6N2+ 1 118.0525 -1.86
  129.0437 C8H5N2+ 1 129.0447 -8.03
  131.0598 C8H7N2+ 1 131.0604 -4.02
  132.063 C7[13]CH7N2+ 1 132.0643 -9.54
  134.0052 C7H4NS+ 2 134.0059 -4.91
  142.0523 C9H6N2+ 1 142.0525 -1.99
  143.0601 C9H7N2+ 1 143.0604 -2.25
  156.0551 C9H6N3+ 1 156.0556 -3.41
  157.0625 C9H7N3+ 1 157.0634 -5.95
  158.0702 C9H8N3+ 1 158.0713 -6.72
  168.056 C10H6N3+ 1 168.0556 2.03
  170.0707 C10H8N3+ 1 170.0713 -3.14
  174.0243 C9H6N2S+ 1 174.0246 -1.76
  175.032 C9H7N2S+ 1 175.0324 -2.76
  176.0351 C8[13]CH7N2S+ 1 176.0363 -7.17
  177.0289 C9H7N2[34]S+ 1 177.0288 0.44
  202.0435 C10H8N3S+ 1 202.0433 0.69
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  118.0523 1260 18
  129.0437 552 8
  131.0598 67448 999
  132.063 3644 53
  134.0052 2300 34
  142.0523 1812 26
  143.0601 8184 121
  156.0551 992 14
  157.0625 1012 14
  158.0702 744 11
  168.056 540 7
  170.0707 920 13
  174.0243 1408 20
  175.032 23820 352
  176.0351 2068 30
  177.0289 708 10
  202.0435 1480 21
//