MassBank Record: AU159603



 7-amino-flunitrazepam; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU159603
RECORD_TITLE: 7-amino-flunitrazepam; 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 1596

CH$NAME: 7-amino-flunitrazepam CH$NAME: 7-Aminoflunitrazepam CH$NAME: 7-amino-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H14FN3O CH$EXACT_MASS: 283.1120903 CH$SMILES: CN1C2=CC=C(N)C=C2C(=NCC1=O)C1=CC=CC=C1F CH$IUPAC: InChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3 CH$LINK: CAS 34084-50-9 CH$LINK: PUBCHEM CID:92294 CH$LINK: INCHIKEY LTCDLGUFORGHGY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 83325 CH$LINK: COMPTOX DTXSID40187682
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.3 min AC$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 284.119 MS$FOCUSED_ION: PRECURSOR_M/Z 284.1194 MS$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: splash10-001r-0390000000-f2f1b93ac84995b43d88 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 120.0671 C7H8N2+ 2 120.0682 -9.49 121.0751 C7H9N2+ 2 121.076 -7.54 122.0389 C7H5FN+ 1 122.0401 -9.68 132.0668 C8H8N2+ 2 132.0682 -10.54 133.0749 C8H9N2+ 2 133.076 -8.27 135.0908 C8H11N2+ 2 135.0917 -6.13 136.0938 C7[13]CH11N2+ 1 136.0946 -5.88 146.0698 C8H8N3+ 3 146.0713 -9.95 147.0775 C8H9N3+ 3 147.0791 -10.83 148.0621 C8H8N2O+ 1 148.0631 -6.73 149.0657 C7[13]CH8N2O+ 1 149.067 -8.51 160.0854 C9H10N3+ 3 160.0869 -9.47 161.0934 C9H11N3+ 3 161.0947 -8.67 163.0854 C9H11N2O+ 1 163.0866 -7.43 164.0878 C8[13]CH11N2O+ 1 164.0905 -16.38 180.0796 C13H10N+ 2 180.0808 -6.35 183.0597 C13H8F+ 1 183.0605 -4.17 198.0701 C13H9FN+ 2 198.0714 -6.15 200.0863 C13H11FN+ 2 200.087 -3.61 206.0823 C14H10N2+ 2 206.0838 -7.36 227.097 C14H12FN2+ 1 227.0979 -3.92 228.1002 C12H12N4O+ 3 228.1006 -1.71 236.1176 C15H14N3+ 2 236.1182 -2.57 241.0997 C14H12FN3+ 2 241.101 -5.38 256.1239 C15H15FN3+ 1 256.1245 -2.11 257.1268 C14[13]CH15FN3+ 1 257.1274 -2.33 264.1125 C16H14N3O+ 1 264.1131 -2.32 284.1198 C16H15FN3O+ 1 284.1194 1.51 285.1225 C15[13]CH15FNO3+ 1 285.1224 0.35 286.1252 C14[13]C2H15FNO3+ 1 286.1252 0 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 120.0671 4848 5 121.0751 4604 5 122.0389 4612 5 132.0668 4708 5 133.0749 8388 9 135.0908 428452 489 136.0938 29040 33 146.0698 7192 8 147.0775 6956 7 148.0621 72148 82 149.0657 6112 6 160.0854 7672 8 161.0934 6152 7 163.0854 55328 63 164.0878 4852 5 180.0796 6456 7 183.0597 4468 5 198.0701 5392 6 200.0863 5700 6 206.0823 5980 6 227.097 311680 356 228.1002 36060 41 236.1176 83080 94 241.0997 41680 47 256.1239 178416 204 257.1268 25656 29 264.1125 47332 54 284.1198 873672 999 285.1225 109952 125 286.1252 7400 8 //

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