MassBank Record: AU151206

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Lorazepam; LC-ESI-QTOF; MS2; CE: RAMP 22.0-33.0 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU151206
RECORD_TITLE: Lorazepam; LC-ESI-QTOF; MS2; CE: RAMP 22.0-33.0 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 1512

CH$NAME: Lorazepam CH$NAME: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H10Cl2N2O2 CH$EXACT_MASS: 320.0119329 CH$SMILES: c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)O)Cl CH$IUPAC: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) CH$LINK: CAS 846-49-1 CH$LINK: CHEBI 116959 CH$LINK: KEGG D00365 CH$LINK: PUBCHEM CID:3958 CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3821 CH$LINK: COMPTOX DTXSID7023225
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$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 22.0-33.0 eV AC$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 11.955 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$FOCUSED_ION: BASE_PEAK 279.1593 MS$FOCUSED_ION: PRECURSOR_M/Z 321.0192 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: splash10-052b-9000000000-dda683413448d0461123 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0175 C3H3O+ 2 55.0178 -7.08 57.0687 C4H9+ 1 57.0699 -20.63 89.0585 C4H9O2+ 1 89.0597 -13.06 99.0425 C5H7O2+ 2 99.0441 -15.67 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 55.0175 1144 338 57.0687 1844 545 89.0585 312 92 99.0425 3380 999 //