MassBank Record: AU155701

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Temazepam; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU155701
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.07
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 1557

CH$NAME: Temazepam CH$NAME: 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H13ClN2O2 CH$EXACT_MASS: 300.0665553 CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 CH$LINK: CAS 846-50-4 CH$LINK: CHEBI 9435 CH$LINK: KEGG D00370 CH$LINK: PUBCHEM CID:5391 CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5198 CH$LINK: COMPTOX DTXSID8021309
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$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 8.4 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$FOCUSED_ION: BASE_PEAK 301.0737 MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0udi-0019000000-f9c9fe92391b593143eb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 255.0679 C15H12ClN2+ 1 255.0684 -1.65 256.0713 C14[13]CH12ClN2+ 1 256.0723 -3.55 257.0652 C15H12[37]ClN2+ 1 257.066 -2.84 283.0628 C16H12ClN2O+ 1 283.0633 -1.81 284.0662 C16H13ClN2O+ 1 284.0711 -17.3 285.0599 C16H12ClNO2+ 1 285.0551 16.74 286.064 C15[13]CH12ClNO2+ 1 286.059 17.42 301.0738 C16H14ClN2O2+ 1 301.0738 -0.19 302.0765 C15[13]CH14ClN2O2+ 1 302.077 -1.66 303.0714 C16H14[37]ClN2O2+ 1 303.0714 -0.19 304.0737 C15[13]CH14[37]ClN2O2+ 1 304.0742 -1.64 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 255.0679 9280 44 256.0713 1760 8 257.0652 2280 10 283.0628 31784 151 284.0662 5236 24 285.0599 8584 40 286.064 1128 5 301.0738 209652 999 302.0765 38180 182 303.0714 53900 256 304.0737 6276 29 //