MassBank Record: AU159505

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Flunitrazepam; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU159505
RECORD_TITLE: Flunitrazepam; LC-ESI-QTOF; MS2; CE: 50 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 50 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 327.1372 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: splash10-000i-0590000000-f32a6119c0a1af4b09f1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.0482 C8H6N+ 4 116.0495 -11.02 117.0575 C8H7N+ 2 117.0573 1.66 118.0642 C8H8N+ 4 118.0651 -8.24 119.072 C8H9N+ 4 119.073 -8.06 120.0757 C3H10N3O2+ 3 120.0768 -8.43 122.0404 C7H5FN+ 1 122.0401 2.93 123.0239 C7H4FO+ 3 123.0241 -1.61 129.043 C5H7NO3+ 3 129.042 7.07 132.0433 C8H6NO+ 3 132.0444 -8.54 134.04 C8H5FN+ 2 134.0401 -0.69 135.0453 C5H8FO3+ 5 135.0452 0.92 143.0596 C9H7N2+ 3 143.0604 -5.31 144.066 C6H10NO3+ 3 144.0655 3.67 145.0518 C9H7NO+ 2 145.0522 -2.61 145.0739 C6H11NO3+ 3 145.0733 3.52 146.0555 C4H8N3O3+ 2 146.056 -3.3 147.0674 C9H9NO+ 2 147.0679 -2.97 148.0549 C9H7FN+ 4 148.0557 -5.76 151.053 C7H6FN3+ 5 151.054 -6.82 152.0603 C4H9FN2O3+ 5 152.0592 7.52 159.0598 C11H8F+ 2 159.0605 -4.26 163.0521 C5H8FN2O3+ 5 163.0513 4.72 164.0615 C8H7FN3+ 5 164.0619 -2.37 165.0685 C8H8FN3+ 5 165.0697 -7.39 166.0737 C8H10N2O2+ 2 166.0737 -0.12 167.0728 C12H9N+ 4 167.073 -0.7 168.0556 C10H6N3+ 5 168.0556 -0.38 169.063 C10H7N3+ 5 169.0634 -2.48 171.0566 C7H8FN2O2+ 3 171.0564 0.72 172.0559 C11H7FN+ 2 172.0557 0.99 173.0648 C11H8FN+ 1 173.0635 7.54 174.0587 C10H7FN2+ 3 174.0588 -0.22 175.0643 C7H10FNO3+ 3 175.0639 2.41 177.0555 C10H9O3+ 5 177.0546 4.77 178.0641 C13H8N+ 5 178.0651 -5.89 179.0579 C9H9NO3+ 3 179.0577 1.15 179.0729 C13H9N+ 5 179.073 -0.45 180.0789 C10H12O3+ 5 180.0781 4.49 181.0851 C8H11N3O2+ 4 181.0846 2.64 182.0514 C13H7F+ 3 182.0526 -6.6 183.0593 C13H8F+ 3 183.0605 -6.19 184.0648 C12[13]CH8F+ 1 184.0644 2.51 185.0636 C12H8FN+ 4 185.0635 0.63 185.0725 C8H10FN2O2+ 3 185.0721 2.36 186.0706 C12H9FN+ 4 186.0714 -4.03 190.0641 C14H8N+ 5 190.0651 -5.58 191.0706 C11H11O3+ 5 191.0703 1.85 192.0797 C14H10N+ 5 192.0808 -5.78 193.086 C11H13O3+ 5 193.0859 0.59 194.096 C14H12N+ 4 194.0964 -2.31 195.0597 C14H8F+ 4 195.0605 -3.63 196.0549 C13H7FN+ 5 196.0557 -4.1 196.0652 C9H9FN2O2+ 3 196.0643 4.97 198.0701 C13H9FN+ 5 198.0714 -6.5 199.0545 C16H7+ 5 199.0542 1.22 199.0749 C12[13]CH9FN+ 1 199.0753 -1.72 200.084 C10H13FO3+ 5 200.0843 -1.44 202.0637 C12H10O3+ 5 202.0624 6.38 203.0695 C10H9N3O2+ 5 203.0689 2.65 204.0651 C11H10NO3+ 3 204.0655 -2.13 204.08 C15H10N+ 5 204.0808 -3.86 205.0754 C14H9N2+ 3 205.076 -2.91 206.0814 C13[13]CH9N2+ 1 206.0799 7.05 207.0855 C11H13NO3+ 2 207.089 -17.09 208.0551 C14H7FN+ 5 208.0557 -3.12 209.062 C11H10FO3+ 5 209.0608 5.45 209.1079 C14H13N2+ 1 209.1073 2.81 212.0854 C11H13FO3+ 5 212.0843 5.29 214.0416 C16H6O+ 5 214.0413 1.27 214.0669 C13H9FNO+ 4 214.0663 3.01 214.0902 C13H11FN2+ 3 214.0901 0.36 218.0825 C12H12NO3+ 3 218.0812 6.07 220.0746 C15H10NO+ 3 220.0757 -4.92 220.0962 C15H12N2+ 2 220.0995 -15 221.1068 C15H13N2+ 1 221.1073 -2.59 225.0812 C14H10FN2+ 3 225.0823 -4.53 226.0643 C14H10O3+ 4 226.0624 8.22 226.0848 C13[13]CH10FN2+ 1 226.0862 -6.01 227.0969 C14H12FN2+ 2 227.0979 -4.51 228.0807 C14H11FNO+ 4 228.0819 -5.27 228.1018 C14H13FN2+ 1 228.1057 -17.1 237.0815 C15H10FN2+ 3 237.0823 -3.19 238.0663 C15H9FNO+ 4 238.0663 0.34 238.0887 C12H13FNO3+ 3 238.0874 5.39 239.0974 C15H12FN2+ 2 239.0979 -2.19 240.1016 C14[13]CH12FN2+ 1 240.1018 -0.73 241.1069 C13H13N4O+ 1 241.1084 -6.35 243.0682 C14H10FNO2+ 2 243.069 -3.27 253.0766 C15H10FN2O+ 2 253.0772 -2.34 255.0903 C15H13NO3+ 2 255.089 5.02 256.0626 C14H9FN2O2+ 1 256.0643 -6.49 267.092 C16H12FN2O+ 2 267.0928 -2.94 268.0997 C16H13FN2O+ 1 268.1006 -3.69 269.103 C14H13N4O2+ 2 269.1033 -1.03 270.0753 C15H11FN2O2+ 1 270.0799 -17.15 272.0952 C15H13FN2O2+ 1 272.0956 -1.18 300.0904 C16H13FN2O3+ 1 300.0905 -0.36 301.0952 C14H12FN5O2+ 2 301.097 -5.82 PK$NUM_PEAK: 98 PK$PEAK: m/z int. rel.int. 116.0482 720 9 117.0575 1388 17 118.0642 5228 66 119.072 3772 47 120.0757 524 6 122.0404 644 8 123.0239 676 8 129.043 548 6 132.0433 908 11 134.04 924 11 135.0453 416 5 143.0596 3084 39 144.066 1620 20 145.0518 648 8 145.0739 1068 13 146.0555 416 5 147.0674 1476 18 148.0549 576 7 151.053 716 9 152.0603 424 5 159.0598 408 5 163.0521 656 8 164.0615 1396 17 165.0685 7184 91 166.0737 1792 22 167.0728 624 7 168.0556 484 6 169.063 616 7 171.0566 3456 43 172.0559 612 7 173.0648 408 5 174.0587 1512 19 175.0643 436 5 177.0555 728 9 178.0641 1564 19 179.0579 808 10 179.0729 960 12 180.0789 1448 18 181.0851 508 6 182.0514 1604 20 183.0593 29312 372 184.0648 5232 66 185.0636 2024 25 185.0725 1760 22 186.0706 1096 13 190.0641 3800 48 191.0706 3004 38 192.0797 5104 64 193.086 2228 28 194.096 924 11 195.0597 924 11 196.0549 1872 23 196.0652 1384 17 198.0701 24328 309 199.0545 1044 13 199.0749 3884 49 200.084 780 9 202.0637 1528 19 203.0695 540 6 204.0651 500 6 204.08 1416 17 205.0754 13376 169 206.0814 2804 35 207.0855 748 9 208.0551 2976 37 209.062 1664 21 209.1079 400 5 212.0854 25108 319 214.0416 420 5 214.0669 772 9 214.0902 824 10 218.0825 1264 16 220.0746 588 7 220.0962 3164 40 221.1068 10360 131 225.0812 11024 140 226.0643 492 6 226.0848 1816 23 227.0969 4752 60 228.0807 636 8 228.1018 1004 12 237.0815 3880 49 238.0663 704 8 238.0887 4336 55 239.0974 78604 999 240.1016 16724 212 241.1069 2080 26 243.0682 632 8 253.0766 612 7 255.0903 588 7 256.0626 1132 14 267.092 2236 28 268.0997 12052 153 269.103 2260 28 270.0753 612 7 272.0952 1576 20 300.0904 5640 71 301.0952 988 12 //