MassBank Record: AU159504

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Flunitrazepam; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU159504
RECORD_TITLE: 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.6 min AC$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 327.1368 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: splash10-014i-0292000000-910e58767edf9829ae76 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.0579 C5H8FNO+ 2 117.0584 -4.87 118.064 C8H8N+ 4 118.0651 -9.39 119.0722 C8H9N+ 4 119.073 -6.46 123.0233 C10H3+ 3 123.0229 3.03 131.0611 C5H8FN2O+ 2 131.0615 -3.06 132.0438 C8H6NO+ 2 132.0444 -4.29 134.0389 C8H5FN+ 4 134.0401 -8.59 143.0589 C6H9NO3+ 3 143.0577 8.57 144.0668 C6H10NO3+ 3 144.0655 8.58 145.0517 C9H7NO+ 2 145.0522 -3.22 145.0737 C6H11NO3+ 2 145.0733 2.33 147.0667 C9H9NO+ 3 147.0679 -8.01 148.0704 C4H10N3O3+ 2 148.0717 -8.52 164.0624 C13H8+ 4 164.0621 1.97 165.0662 C8H9N2O2+ 4 165.0659 1.97 166.0762 C8H9FN3+ 5 166.0775 -7.68 170.0512 C12H7F+ 3 170.0526 -8.44 171.0561 C7H8FN2O2+ 2 171.0564 -1.69 172.0597 C10H8N2O+ 2 172.0631 -20.08 174.0566 C7H9FNO3+ 3 174.0561 2.76 179.0571 C9H9NO3+ 2 179.0577 -3.2 179.07 C5H10FN3O3+ 5 179.0701 -0.52 182.0516 C13H7F+ 3 182.0526 -5.59 183.0593 C13H8F+ 3 183.0605 -6.58 184.0654 C12[13]CH8F+ 1 184.0644 5.41 185.0679 C11H9N2O+ 2 185.0709 -16.24 186.0723 C12H9FN+ 2 186.0714 4.89 190.0634 C11H10O3+ 5 190.0624 4.78 191.0457 C9H7N2O3+ 4 191.0451 2.79 191.0707 C11H11O3+ 5 191.0703 2.2 192.0797 C14H10N+ 5 192.0808 -5.64 193.0865 C11H13O3+ 5 193.0859 3.07 196.0574 C13H7FN+ 2 196.0557 8.79 198.0698 C10H11FO3+ 5 198.0687 5.76 199.0558 C13H8FO+ 4 199.0554 2.22 199.0763 C10H12FO3+ 5 199.0765 -0.91 200.0849 C10H13FO3+ 5 200.0843 3.13 204.0794 C12H12O3+ 5 204.0781 6.44 205.0747 C14H9N2+ 3 205.076 -6.53 206.0799 C13[13]CH9N2+ 1 206.0799 -0.13 208.0542 C11H9FO3+ 5 208.053 5.76 209.0616 C11H10FO3+ 5 209.0608 3.64 209.1067 C14H13N2+ 1 209.1073 -3.01 212.0849 C11H13FO3+ 5 212.0843 2.81 214.0653 C16H8N+ 5 214.0651 0.92 214.0869 C10H13FNO3+ 3 214.0874 -2.5 219.0909 C15H11N2+ 3 219.0917 -3.45 220.0963 C15H12N2+ 2 220.0995 -14.6 221.1064 C15H13N2+ 1 221.1073 -4.03 222.071 C15H9FN+ 5 222.0714 -1.67 223.0732 C13H9N3O+ 4 223.074 -3.63 224.0739 C14H9FN2+ 3 224.0744 -2.22 225.0812 C14H10FN2+ 3 225.0823 -4.81 226.0862 C13[13]CH10FN2+ 1 226.0862 0.25 227.0731 C14H10FNO+ 4 227.0741 -4.42 227.0977 C14H12FN2+ 2 227.0979 -1.06 228.0805 C14H11FNO+ 4 228.0819 -6.39 228.1032 C14H13FN2+ 1 228.1057 -11.1 237.081 C15H10FN2+ 3 237.0823 -5.32 238.066 C15H9FNO+ 4 238.0663 -1.23 238.0878 C12H13FNO3+ 3 238.0874 1.62 240.1033 C15H13FN2+ 1 240.1057 -10.2 241.078 C14H10FN2O+ 2 241.0772 3.48 241.1073 C13H13N4O+ 1 241.1084 -4.5 243.0692 C14H10FNO2+ 2 243.069 0.8 249.1025 C16H13N2O+ 1 249.1022 1.17 253.0759 C15H10FN2O+ 2 253.0772 -5.15 255.0919 C15H12FN2O+ 2 255.0928 -3.46 256.0651 C14H9FN2O2+ 1 256.0643 3.34 256.0983 C15H13FN2O+ 1 256.1006 -8.99 257.0712 C14H10FN2O2+ 1 257.0721 -3.28 258.0758 C14H11FN2O2+ 1 258.0799 -15.92 267.0929 C16H12FN2O+ 2 267.0928 0.27 268.1003 C16H13FN2O+ 1 268.1006 -1.25 269.103 C14H13N4O2+ 2 269.1033 -1.12 270.0684 C16H11FO3+ 2 270.0687 -1.14 270.1049 C14[13]C2H13FN2O+ 1 270.1079 -11 271.0864 C15H12FN2O2+ 1 271.0877 -4.81 272.0944 C15H13FN2O2+ 1 272.0956 -4.31 273.0962 C14H12FN3O2+ 1 273.0908 19.78 283.086 C16H12FN2O2+ 1 283.0877 -6.14 286.0978 C15H13FN3O2+ 1 286.0986 -2.73 300.09 C16H13FN2O3+ 1 300.0905 -1.72 301.0929 C14H13N4O4+ 2 301.0931 -0.71 302.0968 C15H13FN3O3+ 1 302.0935 10.76 314.0929 C16H13FN3O3+ 1 314.0935 -2.15 PK$NUM_PEAK: 86 PK$PEAK: m/z int. rel.int. 117.0579 524 6 118.064 2580 30 119.0722 3768 45 123.0233 996 11 131.0611 508 6 132.0438 460 5 134.0389 928 11 143.0589 1860 22 144.0668 744 8 145.0517 904 10 145.0737 976 11 147.0667 2984 35 148.0704 492 5 164.0624 712 8 165.0662 2364 28 166.0762 596 7 170.0512 3652 43 171.0561 840 10 172.0597 640 7 174.0566 576 6 179.0571 740 8 179.07 432 5 182.0516 588 7 183.0593 8296 99 184.0654 2012 24 185.0679 832 9 186.0723 420 5 190.0634 992 11 191.0457 532 6 191.0707 828 9 192.0797 1208 14 193.0865 1136 13 196.0574 508 6 198.0698 8772 105 199.0558 484 5 199.0763 2172 26 200.0849 880 10 204.0794 628 7 205.0747 6940 83 206.0799 1176 14 208.0542 616 7 209.0616 760 9 209.1067 464 5 212.0849 16144 193 214.0653 820 9 214.0869 720 8 219.0909 5364 64 220.0963 2632 31 221.1064 9328 112 222.071 5640 67 223.0732 2224 26 224.0739 3316 39 225.0812 7872 94 226.0862 1736 20 227.0731 724 8 227.0977 4932 59 228.0805 1864 22 228.1032 1520 18 237.081 1292 15 238.066 696 8 238.0878 2264 27 240.1033 27140 326 241.078 804 9 241.1073 3472 41 243.0692 972 11 249.1025 724 8 253.0759 512 6 255.0919 1056 12 256.0651 480 5 256.0983 940 11 257.0712 1292 15 258.0758 596 7 267.0929 4228 50 268.1003 83156 999 269.103 14408 173 270.0684 1304 15 270.1049 1268 15 271.0864 508 6 272.0944 4676 56 273.0962 820 9 283.086 880 10 286.0978 2284 27 300.09 38640 464 301.0929 6680 80 302.0968 716 8 314.0929 6400 76 //