ACCESSION: MSBNK-Athens_Univ-AU106601
RECORD_TITLE: Thiabendazole; LC-ESI-QTOF; MS2; CE: Ramp 18.1-27.1 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1066

CH$NAME: Thiabendazole
CH$NAME: 4-(1H-benzimidazol-2-yl)-1,3-thiazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₇N₃S
CH$EXACT_MASS: 201.0361
CH$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 98002-42-7
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.1-27.1 eV
AC$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 6.4 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$FOCUSED_ION: BASE_PEAK 202.0448
MS$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 1.8.1

PK$SPLASH: splash10-0ufr-0690000000-b40f55bf077dd879267e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0379 C5H5+ 1 65.0386 -10.1
  92.0495 C6H6N+ 1 92.0495 0.26
  131.0607 C8H7N2+ 1 131.0604 2.79
  132.0637 C8H8N2+ 1 132.0682 -34.07
  143.0609 C9H7N2+ 1 143.0604 3.95
  158.0713 C9H8N3+ 1 158.0713 0.17
  170.071 C10H8N3+ 1 170.0713 -1.43
  175.0332 C9H7N2S+ 1 175.0324 4.08
  176.0356 C9H8N2S+ 1 176.0403 -26.7
  177.0284 C8H7N3S+ 1 177.0355 -39.99
  202.045 C10H8N3S+ 1 202.0433 8.24
  204.0401 C10H8N2OS+ 3 204.0352 24.09
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.0379 7856 6
  92.0495 33712 26
  131.0607 95472 76
  132.0637 8392 6
  143.0609 16000 12
  158.0713 17456 13
  170.071 7060 5
  175.0332 681540 542
  176.0356 55968 44
  177.0284 20428 16
  202.045 1254324 999
  204.0401 70260 55
//