MassBank Record: UF405002



 Carbendazim; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF405002
RECORD_TITLE: Carbendazim; LC-ESI-ITFT; MS2; CE: 80; 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
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4050

CH$NAME: Carbendazim CH$NAME: N-(1H-Benzimidazol-2-yl)carbamate-metjyl CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H9N3O2 CH$EXACT_MASS: 191.0695 CH$SMILES: COC(=O)NC1=NC2=CC=CC=C2N1 CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) CH$LINK: CAS 59758-95-1 CH$LINK: CHEBI 3392 CH$LINK: KEGG C10897 CH$LINK: PUBCHEM CID:25429 CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 23741
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 80 (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$CHROMATOGRAPHY: RETENTION_TIME 13.381 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1326 MS$FOCUSED_ION: PRECURSOR_M/Z 192.0768 MS$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: splash10-0z00000000-44ac13539ddcb90a7a2b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 133.0633 C7H7N3+ 1 133.0634 -1.26 160.0504 C8H6N3O+ 1 160.0505 -0.87 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 133.0633 14783.6 23 160.0504 618691.6 999 //