MassBank Record: AU153506

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Nitrazepam; LC-ESI-QTOF; MS2; CE: RAMP 21.0-31.4 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU153506
RECORD_TITLE: Nitrazepam; LC-ESI-QTOF; MS2; CE: RAMP 21.0-31.4 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 1535

CH$NAME: Nitrazepam CH$NAME: 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H11N3O3 CH$EXACT_MASS: 281.0800412 CH$SMILES: c1ccc(cc1)C2=NCC(=Nc3c2cc(cc3)[N+](=O)[O-])O CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: CHEBI 7581 CH$LINK: KEGG D00531 CH$LINK: PUBCHEM CID:4506 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4350 CH$LINK: COMPTOX DTXSID5023372
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$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 21.0-31.4 eV AC$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 7.894 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$FOCUSED_ION: BASE_PEAK 314.0949 MS$FOCUSED_ION: PRECURSOR_M/Z 282.0873 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: splash10-00lr-0090000000-bc49e652f5e2e4f4b760 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 60.0545 CH6N3+ 1 60.0556 -18.72 158.0474 C9H6N2O+ 1 158.0475 -0.63 176.0456 C8H6N3O2+ 3 176.0455 1.01 180.0797 C13H10N+ 3 180.0808 -6.2 181.0822 C8H11N3O2+ 1 181.0846 -13.32 193.0853 C9H11N3O2+ 2 193.0846 3.56 195.0937 C13H11N2+ 1 195.0917 10.27 196.076 C13H10NO+ 2 196.0757 1.59 207.0912 C14H11N2+ 1 207.0917 -2.18 208.0975 C14H12N2+ 1 208.0995 -9.6 235.0857 C15H11N2O+ 1 235.0866 -3.89 236.0947 C15H12N2O+ 1 236.0944 1.36 237.0972 C14[13]CH12N2O+ 1 237.0983 -4.66 240.0905 C14H12N2O2+ 1 240.0893 4.97 251.0794 C15H11N2O2+ 1 251.0815 -8.56 254.0951 C14H12N3O2+ 1 254.0924 10.48 268.0854 C15H12N2O3+ 1 268.0842 4.18 269.0871 C14[13]CH12N2O3+ 1 269.0881 -4.01 270.086 C14H12N3O3+ 1 270.0873 -4.89 282.0883 C15H12N3O3+ 1 282.0873 3.55 283.092 C14[13]CH12N3O3+ 1 283.0912 2.6 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 60.0545 620 22 158.0474 312 11 176.0456 516 18 180.0797 1912 68 181.0822 340 12 193.0853 464 16 195.0937 336 12 196.076 432 15 207.0912 1924 69 208.0975 1180 42 235.0857 992 35 236.0947 10104 363 237.0972 1524 54 240.0905 892 32 251.0794 680 24 254.0951 720 25 268.0854 18248 656 269.0871 2492 89 270.086 336 12 282.0883 27756 999 283.092 4596 165 //