MassBank Record: UF401501



 Thiabendazole; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF401501
RECORD_TITLE: Thiabendazole; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4015

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: 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: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 15.483 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1325 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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0udi-0190000000-89886baf5cc3c9c2ac6d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 92.0495 C6H6N+ 1 92.0495 0.67 131.0604 C8H7N2+ 1 131.0604 0.26 143.0606 C9H7N2+ 1 143.0604 1.35 158.0714 C9H8N3+ 1 158.0713 0.78 175.0325 C9H7N2S+ 1 175.0324 0.19 202.0432 C10H8N3S+ 1 202.0433 -0.72 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 92.0495 2852 1 131.0604 5436.3 2 143.0606 4306.5 1 158.0714 8462.7 3 175.0325 321785.6 145 202.0432 2210306.8 999 //