MassBank Record: AU163131

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Flurazepam; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+Na]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU163131
RECORD_TITLE: Flurazepam; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+Na]+
DATE: 2016.02.28
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 1631

CH$NAME: Flurazepam CH$NAME: 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C21H23ClFN3O CH$EXACT_MASS: 387.1513683 CH$SMILES: CCN(CC)CCN1c2ccc(cc2C(=NCC1=O)c3ccccc3F)Cl CH$IUPAC: InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3 CH$LINK: CAS 17617-23-1 CH$LINK: KEGG D00329 CH$LINK: PUBCHEM CID:3393 CH$LINK: INCHIKEY SAADBVWGJQAEFS-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3276 CH$LINK: COMPTOX DTXSID1023071
AC$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 20 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$CHROMATOGRAPHY: RETENTION_TIME 13.043 min AC$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 150.1128 MS$FOCUSED_ION: PRECURSOR_M/Z 410.1406 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-000i-0790000000-0eec17d225dc8c308f6e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 133.0855 C7H12NNa+ 4 133.0862 -5.18 177.1128 C6H19ClN2Na+ 6 177.1129 -0.49 178.1191 C9H17NNaO+ 6 178.1202 -6.27 195.1234 C6H21ClN2NaO+ 3 195.1235 -0.47 239.1507 C14H20N2Na+ 5 239.1519 -4.87 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 133.0855 1548 430 177.1128 752 208 178.1191 348 96 195.1234 408 113 239.1507 3596 999 //