MassBank Record: AU159806

Home Search Record Index Data Privacy Imprint


Clobazam; LC-ESI-QTOF; MS2; CE: RAMP 21.6-32.4 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU159806
RECORD_TITLE: Clobazam; LC-ESI-QTOF; MS2; CE: RAMP 21.6-32.4 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1598

CH$NAME: Clobazam CH$NAME: 7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H13ClN2O2 CH$EXACT_MASS: 300.0665553 CH$SMILES: CN1c2ccc(cc2N(C(=O)CC1=O)c3ccccc3)Cl CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3 CH$LINK: CAS 22316-47-8 CH$LINK: CHEBI 31413 CH$LINK: KEGG D01253 CH$LINK: PUBCHEM CID:2789 CH$LINK: INCHIKEY CXOXHMZGEKVPMT-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2687 CH$LINK: COMPTOX DTXSID2046759
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$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 21.6-32.4 eV AC$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 8.145 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$FOCUSED_ION: BASE_PEAK 301.0746 MS$FOCUSED_ION: PRECURSOR_M/Z 301.0738 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0a4i-0090000000-3b46d60abcc8dfacf4d8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 153.0207 C10H3NO+ 2 153.0209 -1.18 181.0159 C11H3NO2+ 2 181.0158 0.61 216.045 C12H9ClN2+ 2 216.0449 0.6 223.0855 C14H11N2O+ 1 223.0866 -5.07 224.0943 C14H12N2O+ 1 224.0944 -0.52 225.0972 C13[13]CH12N2O+ 1 225.0983 -4.77 233.0843 C13H14ClN2+ 2 233.084 1.49 244.0392 C16H6NO2+ 2 244.0393 -0.29 259.0637 C14H12ClN2O+ 1 259.0633 1.56 260.0667 C14H13ClN2O+ 1 260.0711 -16.75 261.0609 C16H9N2O2+ 2 261.0659 -19.16 262.0633 C15[13]CH9N2O2+ 1 262.0698 -24.79 301.0745 C16H14ClN2O2+ 1 301.0738 2.11 302.0776 C15[13]CH14ClN2O2+ 1 302.0777 -0.55 303.0719 C16H14[37]ClN2O2+ 1 303.0714 1.44 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 153.0207 3184 10 181.0159 3508 11 216.045 3008 9 223.0855 1920 6 224.0943 42184 138 225.0972 4736 15 233.0843 1652 5 244.0392 2628 8 259.0637 304352 999 260.0667 56348 184 261.0609 86256 283 262.0633 8108 26 301.0745 35816 117 302.0776 8308 27 303.0719 10308 33 //