MassBank Record: AU151202

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Lorazepam; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU151202
RECORD_TITLE: Lorazepam; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 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: OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2 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$LINK: CHEBI 6539 CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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 8.299 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$FOCUSED_ION: BASE_PEAK 278.1894 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-004i-0089000000-efecc71092e6c031ccbf PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 138.0094 C10H2O+ 3 138.01 -4.53 156.0207 C10H4O2+ 3 156.0206 0.5 166.0041 C11H2O2+ 3 166.0049 -5.01 229.0521 C13H10ClN2+ 1 229.0527 -2.81 230.054 C12[13]CH10ClN2+ 1 230.0566 -11.5 231.0487 C13H10[37]ClN2+ 1 231.0503 -7.11 232.0516 C13H11ClNO+ 1 232.0524 -3.27 250.0165 C13H10Cl2N+ 1 250.0185 -8.06 252.0147 C13H10Cl[37]ClN+ 1 252.0161 -5.44 265.0279 C13H11Cl2N2+ 1 265.0294 -5.59 266.0304 C12[13]CH11Cl2N2+ 1 266.0333 -10.75 267.0248 C13H11Cl[37]ClN2+ 1 267.027 -8.26 275.0133 C14H9Cl2N2+ 1 275.0137 -1.51 276.0167 C13[13]CH9Cl2N2+ 1 276.0176 -3.48 277.0103 C14H9Cl[37]ClN2+ 1 277.0113 -3.68 277.9927 C14H8Cl2O2+ 2 277.9896 11.34 278.0124 C14H10Cl2NO+ 1 278.0134 -3.73 292.0152 C14H10Cl2N2O+ 1 292.0165 -4.37 294.0159 C14H10Cl[37]ClN2O+ 1 294.0141 6.24 303.0081 C15H9Cl2N2O+ 1 303.0086 -1.96 304.0111 C14[13]CH9Cl2N2O+ 1 304.0125 -4.76 305.0055 C15H9Cl[37]ClN2O+ 1 305.0062 -2.53 306.008 C15H10Cl2NO2+ 1 306.0083 -0.97 321.018 C15H11Cl2N2O2+ 1 321.0192 -3.77 322.0214 C14[13]CH11Cl2N2O2+ 1 322.0231 -5.44 323.0163 C15H11Cl[37]ClN2O2+ 1 323.0168 -1.69 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 138.0094 620 16 156.0207 360 9 166.0041 728 19 229.0521 4848 130 230.054 876 23 231.0487 1360 36 232.0516 384 10 250.0165 444 11 252.0147 500 13 265.0279 4280 115 266.0304 648 17 267.0248 2620 70 275.0133 37104 999 276.0167 6604 177 277.0103 22788 613 277.9927 412 11 278.0124 2300 61 292.0152 508 13 294.0159 324 8 303.0081 29344 790 304.0111 5416 145 305.0055 19308 519 306.008 2208 59 321.018 19512 525 322.0214 4052 109 323.0163 13316 358 //