MassBank Record: AU155703

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Temazepam; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU155703
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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 8.5 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$SPLASH: splash10-0a4i-0090000000-d71ab75b6d551af5cf29 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 177.021 C12H3NO+ 2 177.0209 0.49 180.0201 C12H4O2+ 2 180.0206 -2.82 182.0171 C15H2+ 2 182.0151 10.74 193.0879 C14H11N+ 1 193.0886 -3.48 194.0906 C9H12N3O2+ 2 194.0924 -9.39 216.0563 C16H8O+ 2 216.057 -3.1 218.0543 C10H8N3O3+ 4 218.056 -7.73 228.0572 C14H11ClN+ 1 228.0575 -1.32 229.0602 C14H12ClN+ 1 229.0653 -22.18 230.0542 C14H11ClO+ 1 230.0493 21.39 245.0828 C14H14ClN2+ 1 245.084 -4.87 255.0679 C15H12ClN2+ 1 255.0684 -1.62 256.071 C15H13ClN2+ 1 256.0762 -20.28 257.0652 C15H12ClNO+ 1 257.0602 19.59 258.068 C15H13ClNO+ 1 258.068 -0.09 283.0626 C16H12ClN2O+ 1 283.0633 -2.42 285.0589 C16H12ClNO2+ 1 285.0551 13.26 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 177.021 2568 11 180.0201 6736 29 182.0171 1620 7 193.0879 15968 69 194.0906 2244 9 216.0563 3544 15 218.0543 1156 5 228.0572 17656 76 229.0602 2616 11 230.0542 4392 19 245.0828 1984 8 255.0679 229280 999 256.071 34636 150 257.0652 60180 262 258.068 5792 25 283.0626 3060 13 285.0589 1412 6 //