MassBank Record: AU200304

Home Search Record Index Data Privacy Imprint


2-Aminobenzimidazole; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU200304
RECORD_TITLE: 2-Aminobenzimidazole; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.03
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2003

CH$NAME: 2-Aminobenzimidazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H7N3 CH$EXACT_MASS: 133.0639972 CH$SMILES: NC1=NC2=C(N1)C=CC=C2 CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: CHEBI 27822 CH$LINK: KEGG C10901 CH$LINK: PUBCHEM CID:13624 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 13035 CH$LINK: COMPTOX DTXSID1024465
AC$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 40 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$CHROMATOGRAPHY: RETENTION_TIME 3.6 min AC$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 134.0705 MS$FOCUSED_ION: PRECURSOR_M/Z 134.0713 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-001i-0900000000-e5803b60e009ad854d63 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.0439 C7H5N2+ 1 117.0447 -7.07 133.0625 C7H7N3+ 1 133.0634 -6.92 134.0702 C7H8N3+ 1 134.0713 -8.27 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 117.0439 824 76 133.0625 4680 432 134.0702 10800 999 //