MassBank Record: SM878801



 Thiabendazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM878801
RECORD_TITLE: Thiabendazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8788

CH$NAME: Thiabendazole CH$NAME: 4-(1H-benzimidazol-2-yl)-1,3-thiazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H7N3S CH$EXACT_MASS: 201.03607 CH$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$LINK: CHEMSPIDER 5237
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.337 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 202.0431 MS$FOCUSED_ION: PRECURSOR_M/Z 202.0433 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0udi-0090000000-ffecb72fd0fc3f5f22e7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 92.0494 C6H6N+ 1 92.0495 -0.66 131.0603 C8H7N2+ 1 131.0604 -0.41 143.0604 C9H7N2+ 1 143.0604 -0.01 158.0714 C9H8N3+ 1 158.0713 1.07 175.0325 C9H7N2S+ 1 175.0324 0.33 202.0433 C10H8N3S+ 1 202.0433 -0.11 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 92.0494 419478.9 1 131.0603 861987.6 4 143.0604 229749.4 1 158.0714 473623.3 2 175.0325 17600992 82 202.0433 212963824 999 //