ACCESSION: MSBNK-Athens_Univ-AU286002
RECORD_TITLE: Thiabendazole; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2860

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: N1C2=CC=CC=C2N=C1C1=CSC=N1
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 945-65-3
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 6.088 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 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: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0udi-0190000000-2e7634d1353513eed100
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.0596 C8H7N2+ 1 131.0604 -6.02
  175.0319 C9H7N2S+ 1 175.0324 -3.36
  176.0346 C8[13]CH7N2S+ 1 176.0363 -9.96
  202.0434 C10H8N3S+ 1 202.0433 0.34
  203.0459 C9[13]CH8N3S+ 1 203.0472 -6.85
  204.039 C10H8N3[34]S+ 1 204.0397 -3.27
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  131.0596 29248 11
  175.0319 419668 170
  176.0346 30844 12
  202.0434 2453420 999
  203.0459 361272 147
  204.039 101984 41
//