MassBank Record: AU159604

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7-amino-flunitrazepam; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU159604
RECORD_TITLE: 7-amino-flunitrazepam; LC-ESI-QTOF; MS2; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 5.2 min AC$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 284.1193 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: splash10-000i-0960000000-6568fe9f0eac810de9fb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.0489 C8H6N+ 2 116.0495 -5.19 117.0562 C8H7N+ 2 117.0573 -9.39 118.0643 C8H8N+ 2 118.0651 -7.31 119.0597 C7H7N2+ 2 119.0604 -5.36 121.0747 C7H9N2+ 2 121.076 -10.62 122.039 C7H5FN+ 1 122.0401 -8.41 132.043 C8H6NO+ 1 132.0444 -10.33 134.039 C8H5FN+ 1 134.0401 -7.75 134.0817 C8H10N2+ 1 134.0838 -15.68 135.0909 C8H11N2+ 2 135.0917 -5.72 136.0549 C8H7FN+ 1 136.0557 -6 136.0941 C3H12N4O2+ 1 136.0955 -10.46 143.0595 C9H7N2+ 2 143.0604 -6.41 144.054 C8H6N3+ 3 144.0556 -11.31 145.0745 C9H9N2+ 2 145.076 -10.49 146.0605 C9H8NO+ 1 146.06 3.32 147.0775 C8H9N3+ 3 147.0791 -11.18 148.0622 C8H8N2O+ 1 148.0631 -6.38 149.0674 C6H7N5+ 2 149.0696 -14.83 152.0605 C7H7FN3+ 3 152.0619 -8.81 153.0684 C7H8FN3+ 3 153.0697 -8.1 158.0702 C9H8N3+ 3 158.0713 -6.94 161.0926 C9H11N3+ 3 161.0947 -13.64 162.0739 C10H9FN+ 1 162.0714 15.69 165.0685 C8H8FN3+ 3 165.0697 -7.22 166.0639 C12H8N+ 2 166.0651 -7.41 167.0712 C12H9N+ 2 167.073 -10.65 168.0786 C12H10N+ 2 168.0808 -12.89 171.0597 C12H8F+ 1 171.0605 -4.59 174.07 C11H9FN+ 2 174.0714 -7.56 178.0645 C13H8N+ 2 178.0651 -3.77 179.0722 C13H9N+ 2 179.073 -4.35 181.087 C13H11N+ 2 181.0886 -8.88 182.092 C8H12N3O2+ 1 182.0924 -2.47 183.0594 C13H8F+ 2 183.0605 -5.56 184.0633 C12[13]CH8F+ 1 184.0644 -5.66 185.0626 C12H8FN+ 2 185.0635 -5.02 187.0779 C12H10FN+ 2 187.0792 -7.04 188.0852 C12H11FN+ 2 188.087 -9.75 191.0701 C14H9N+ 2 191.073 -15.03 192.0678 C13H8N2+ 2 192.0682 -2.33 192.0786 C14H10N+ 2 192.0808 -11.45 193.0748 C13H9N2+ 2 193.076 -6.46 194.0822 C13H10N2+ 2 194.0838 -8.5 195.0906 C13H11N2+ 2 195.0917 -5.43 196.0952 C12[13]CH11N2+ 1 196.0956 -2.01 198.0703 C13H9FN+ 2 198.0714 -5.29 199.0752 C12[13]CH9FN+ 1 199.0753 -0.29 200.086 C13H11FN+ 2 200.087 -5.15 201.0885 C12[13]CH11FN+ 1 201.0909 -11.94 208.0544 C14H7FN+ 2 208.0557 -6.27 211.0785 C14H10FN+ 2 211.0792 -3.04 214.0882 C13H11FN2+ 1 214.0901 -8.64 215.0974 C13H12FN2+ 1 215.0979 -2.44 216.1007 C11H12N4O+ 3 216.1006 0.56 221.0939 C14H11N3+ 3 221.0947 -3.71 222.072 C15H9FN+ 1 222.0714 3.06 222.0997 C13[13]CH11N3+ 1 222.0987 4.53 223.0666 C14H8FN2+ 1 223.0666 0.03 227.0968 C14H12FN2+ 1 227.0979 -4.91 228.1 C12H12N4O+ 3 228.1006 -2.42 229.1124 C14H14FN2+ 1 229.1136 -4.84 230.1158 C12H14N4O+ 2 230.1162 -1.92 235.1078 C15H13N3+ 2 235.1104 -11.21 236.1177 C15H14N3+ 2 236.1182 -2.08 237.0813 C15H10FN2+ 1 237.0823 -3.9 241.0993 C14H12FN3+ 2 241.101 -6.98 249.088 C15H11N3O+ 2 249.0897 -6.83 250.095 C15H12N3O+ 2 250.0975 -9.92 254.0837 C15H11FN2O+ 1 254.085 -5.1 255.0922 C15H12FN2O+ 1 255.0928 -2.36 256.1238 C15H15FN3+ 1 256.1245 -2.68 257.1277 C13H15N5O+ 1 257.1271 2.39 268.0875 C15H11FN3O+ 1 268.0881 -2.24 269.0947 C15H12FN3O+ 1 269.0959 -4.48 284.1198 C16H15FN3O+ 1 284.1194 1.51 285.1225 C15[13]CH15FNO3+ 1 285.1224 0.35 PK$NUM_PEAK: 77 PK$PEAK: m/z int. rel.int. 116.0489 3632 8 117.0562 5076 12 118.0643 4284 10 119.0597 10752 26 121.0747 6184 15 122.039 8056 19 132.043 5184 12 134.039 8164 19 134.0817 4048 9 135.0909 410196 999 136.0549 3704 9 136.0941 25636 62 143.0595 2060 5 144.054 3772 9 145.0745 2244 5 146.0605 6680 16 147.0775 8584 20 148.0622 54440 132 149.0674 5928 14 152.0605 2384 5 153.0684 4396 10 158.0702 7664 18 161.0926 6552 15 162.0739 4800 11 165.0685 2272 5 166.0639 3908 9 167.0712 4588 11 168.0786 4440 10 171.0597 2164 5 174.07 4720 11 178.0645 5440 13 179.0722 2964 7 181.087 12840 31 182.092 2296 5 183.0594 30200 73 184.0633 3776 9 185.0626 4632 11 187.0779 4480 10 188.0852 4644 11 191.0701 3168 7 192.0678 2384 5 192.0786 3292 8 193.0748 4180 10 194.0822 5652 13 195.0906 27688 67 196.0952 3580 8 198.0703 23276 56 199.0752 5248 12 200.086 16808 40 201.0885 2688 6 208.0544 2296 5 211.0785 62968 153 214.0882 2572 6 215.0974 29992 73 216.1007 4888 11 221.0939 14600 35 222.072 2180 5 222.0997 3476 8 223.0666 4884 11 227.0968 196504 478 228.1 23008 56 229.1124 12928 31 230.1158 2296 5 235.1078 2820 6 236.1177 37820 92 237.0813 2184 5 241.0993 60992 148 249.088 4020 9 250.095 2136 5 254.0837 2820 6 255.0922 5636 13 256.1238 34004 82 257.1277 5024 12 268.0875 5584 13 269.0947 3256 7 284.1198 34768 84 285.1252 6748 16 //