MassBank Record: AU159503

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Flunitrazepam; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU159503
RECORD_TITLE: 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 1595

CH$NAME: Flunitrazepam CH$NAME: 5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H12FN3O3 CH$EXACT_MASS: 313.0862695 CH$SMILES: CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=C(F)C=CC=C1 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3 CH$LINK: CAS 1622-62-4 CH$LINK: KEGG D01230 CH$LINK: PUBCHEM CID:3380 CH$LINK: INCHIKEY PPTYJKAXVCCBDU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3263 CH$LINK: COMPTOX DTXSID7023065
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.6 min AC$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 327.1367 MS$FOCUSED_ION: PRECURSOR_M/Z 314.0935 MS$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: splash10-02t9-0098000000-ed4fc29ca5e103e7e7ac PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0734 C8H9N+ 2 119.073 3.94 123.0229 C10H3+ 3 123.0229 -0.36 147.0663 C9H9NO+ 3 147.0679 -10.36 165.0648 C8H9N2O2+ 2 165.0659 -6.68 172.0614 C10H8N2O+ 2 172.0631 -10.09 183.06 C13H8F+ 3 183.0605 -2.24 190.061 C9H8N3O2+ 4 190.0611 -0.61 191.0439 C9H7N2O3+ 2 191.0451 -6.34 193.0598 C9H9N2O3+ 2 193.0608 -5.01 197.0621 C10H10FO3+ 5 197.0608 6.21 198.0702 C13H9FN+ 5 198.0714 -5.79 199.0769 C10H12FO3+ 5 199.0765 1.86 205.0757 C14H9N2+ 3 205.076 -1.6 210.0698 C11H11FO3+ 5 210.0687 5.41 212.0842 C11H13FO3+ 5 212.0843 -0.58 213.0842 C13H10FN2+ 2 213.0823 9.27 214.0643 C16H8N+ 5 214.0651 -3.94 219.0914 C15H11N2+ 3 219.0917 -1.07 221.1063 C15H13N2+ 1 221.1073 -4.49 222.071 C15H9FN+ 5 222.0714 -1.62 225.0819 C14H10FN2+ 3 225.0823 -1.61 227.0745 C14H10FNO+ 3 227.0741 1.86 227.0967 C14H12FN2+ 2 227.0979 -5.37 228.0799 C14H12O3+ 4 228.0781 8.13 228.1044 C14H13FN2+ 1 228.1057 -5.7 238.0881 C12H13FNO3+ 3 238.0874 3.15 240.0681 C14H9FN2O+ 2 240.0693 -5.37 240.1042 C15H13FN2+ 1 240.1057 -6.22 241.0761 C14H10FN2O+ 2 241.0772 -4.35 241.1086 C13H13N4O+ 1 241.1084 0.77 243.0677 C14H10FNO2+ 2 243.069 -5.56 256.0996 C15H13FN2O+ 1 256.1006 -4.08 257.0711 C14H10FN2O2+ 1 257.0721 -3.98 258.0761 C14H11FN2O2+ 1 258.0799 -14.74 267.0924 C16H12FN2O+ 2 267.0928 -1.62 268.1004 C16H13FN2O+ 1 268.1006 -0.94 269.1032 C14H13N4O2+ 2 269.1033 -0.51 270.067 C14H9FN3O2+ 2 270.0673 -1.29 270.1057 C14[13]C2H13FN2O+ 1 270.1079 -8.16 271.0849 C15H12FN2O2+ 1 271.0877 -10.57 272.0949 C15H13FN2O2+ 1 272.0956 -2.41 273.0976 C13H13N4O3+ 3 273.0982 -2.38 283.0863 C16H12FN2O2+ 1 283.0877 -5.19 284.0855 C15H11FN3O2+ 1 284.083 8.72 285.0908 C15H12FN3O2+ 1 285.0908 -0.08 286.0982 C15H13FN3O2+ 1 286.0986 -1.6 287.0996 C13H13N5O3+ 2 287.1013 -5.75 300.0903 C16H13FN2O3+ 1 300.0905 -0.73 301.093 C14H13N4O4+ 2 301.0931 -0.59 302.0937 C15H13FN3O3+ 1 302.0935 0.63 314.0936 C16H13FN3O3+ 1 314.0935 0.09 315.0964 C15[13]CFN3O3+ 1 315.0966 -0.63 316.0987 C14[13]C2FN3O3+ 1 316.0991 -1.27 PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 119.0734 940 6 123.0229 1016 6 147.0663 1724 11 165.0648 4632 31 172.0614 968 6 183.06 1164 8 190.061 1004 6 191.0439 1536 10 193.0598 2576 17 197.0621 2348 16 198.0702 1504 10 199.0769 1516 10 205.0757 1392 9 210.0698 3620 24 212.0842 3536 24 213.0842 1128 7 214.0643 1088 7 219.0914 1460 10 221.1063 2036 14 222.071 768 5 225.0819 1844 12 227.0745 988 6 227.0967 3044 20 228.0799 2436 16 228.1044 2372 16 238.0881 736 5 240.0681 4348 29 240.1042 14604 100 241.0761 980 6 241.1086 1944 13 243.0677 796 5 256.0996 3440 23 257.0711 4860 33 258.0761 1084 7 267.0924 4756 32 268.1004 145280 999 269.1032 21840 150 270.067 1248 8 270.1057 2564 17 271.0849 796 5 272.0949 2828 19 273.0976 748 5 283.0863 2484 17 284.0855 1092 7 285.0908 756 5 286.0982 13880 95 287.0996 2712 18 300.0903 63288 435 301.093 9904 68 302.0937 1088 7 314.0936 143960 989 315.0965 23304 160 316.0987 2360 16 //