MassBank Record: AU102805

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Difloxacin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU102805
RECORD_TITLE: Difloxacin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.21
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1028

CH$NAME: Difloxacin CH$NAME: 6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid CH$NAME: 6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C21H19F2N3O3 CH$EXACT_MASS: 399.1394479 CH$SMILES: CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F CH$IUPAC: InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) CH$LINK: CAS 98106-17-3 CH$LINK: CHEBI 4537 CH$LINK: CHEMSPIDER 50725 CH$LINK: COMPTOX DTXSID5048348 CH$LINK: INCHIKEY NOCJXYPHIIZEHN-UHFFFAOYSA-N CH$LINK: KEGG C11234 CH$LINK: PUBCHEM CID:56206
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.649 min AC$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 400.1498 MS$FOCUSED_ION: PRECURSOR_M/Z 400.1467 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0zfs-0196200000-7e5e7b2e464e8cee97c2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 144.0826 C4H12F2NO2+ 3 144.0831 -3.37 185.1084 C9H14FN2O+ 4 185.1085 -0.33 186.1122 C9H16NO3+ 4 186.1125 -1.69 191.1002 C8H13F2N2O+ 2 191.099 5.9 196.0996 C13H12N2+ 4 196.0995 0.58 201.0507 C13H7F2+ 6 201.051 -1.8 203.0645 C8H9F2N2O2+ 5 203.0627 8.93 209.0638 C14H8FN+ 6 209.0635 1.1 222.0747 C12H10F2NO+ 4 222.0725 10.08 223.0742 C13H9N3O+ 6 223.074 0.96 225.0858 C11H11F2N2O+ 5 225.0834 10.72 227.0563 C13H9NO3+ 5 227.0577 -5.97 228.0632 C14H8F2N+ 6 228.0619 5.34 229.0715 C14H9F2N+ 6 229.0698 7.63 230.0751 C11H12F2O3+ 7 230.0749 0.79 236.0572 C14H8N2O2+ 6 236.058 -3.38 236.0747 C15H9FN2+ 4 236.0744 1.17 236.0872 C16H11FN+ 7 236.087 0.94 237.0816 C15H10FN2+ 4 237.0823 -2.76 238.064 C18H8N+ 7 238.0651 -4.57 240.0622 C15H8F2N+ 7 240.0619 0.97 241.0715 C15H9F2N+ 7 241.0698 7.07 242.0785 C15H10F2N+ 8 242.0776 3.64 243.0715 C14H9F2N2+ 5 243.0728 -5.4 248.0754 C13H10F2N2O+ 4 248.0756 -0.72 249.0853 C13H11F2N2O+ 6 249.0834 7.66 250.0877 C13H13FNO3+ 4 250.0874 1.18 251.0983 C16H12FN2+ 4 251.0979 1.7 254.0792 C16H10F2N+ 7 254.0776 6.27 255.0744 C15H9F2N2+ 7 255.0728 6.34 256.0577 C15H8F2NO+ 7 256.0568 3.45 257.0628 C18H8FN+ 7 257.0635 -2.7 257.0928 C14H13N2O3+ 8 257.0921 2.81 261.0869 C16H11N3O+ 7 261.0897 -10.76 262.0903 C17H11FN2+ 4 262.0901 0.98 263.0993 C14H13F2N2O+ 5 263.099 0.9 264.0448 C19H6NO+ 5 264.0444 1.59 264.1041 C14H15FNO3+ 4 264.103 3.9 265.0797 C13H11F2N2O2+ 8 265.0783 5.33 265.1113 C14H16FNO3+ 4 265.1109 1.76 268.0823 C16H10F2N2+ 8 268.0807 6.16 269.09 C16H11F2N2+ 8 269.0885 5.81 270.0978 C16H12F2N2+ 8 270.0963 5.68 271.0833 C16H11F2NO+ 5 271.0803 10.97 271.0958 C14H13N3O3+ 7 271.0951 2.4 277.0751 C20H9N2+ 5 277.076 -3.41 277.1049 C16H15F2O2+ 7 277.1035 5.25 278.0789 C18H10F2N+ 9 278.0776 4.68 278.1109 C16H16F2O2+ 7 278.1113 -1.38 279.0975 C19H13F2+ 8 279.098 -1.77 280.1237 C17H15FN3+ 6 280.1245 -2.64 281.0882 C17H11F2N2+ 6 281.0885 -1.05 282.0594 C16H8F2N2O+ 5 282.0599 -1.7 283.0705 C16H9F2N2O+ 8 283.0677 9.66 283.1025 C14H15F2NO3+ 5 283.1015 3.63 284.0536 C16H8F2NO2+ 6 284.0518 6.35 284.0773 C16H10F2N2O+ 9 284.0756 6.26 285.0871 C18H11N3O+ 7 285.0897 -8.91 290.1115 C17H16F2O2+ 8 290.1113 0.62 291.0804 C17H10FN3O+ 7 291.0802 0.38 291.0943 C15H13F2N2O2+ 8 291.094 1.24 291.1176 C15H15F2N3O+ 6 291.1178 -0.56 292.0858 C20H10N3+ 7 292.0869 -3.74 297.0861 C17H11F2N2O+ 8 297.0834 9.05 298.0896 C20H11FN2+ 4 298.0901 -1.75 299.1004 C17H13F2N2O+ 9 299.099 4.43 300.1041 C16[13]CH13F2N2O+ 1 300.1029 3.74 302.0636 C16H10F2NO3+ 5 302.0623 4.09 304.1286 C18H18F2O2+ 7 304.1269 5.34 305.0771 C20H11F2O+ 7 305.0772 -0.36 305.1037 C19H15NO3+ 7 305.1046 -3.24 305.1341 C21H18FO+ 7 305.1336 1.5 306.0696 C19H11FO3+ 5 306.0687 3.14 306.1054 C20H15FO2+ 8 306.1051 1.06 306.1421 C18H20F2O2+ 7 306.1426 -1.7 307.1075 C18H15N2O3+ 9 307.1077 -0.79 307.1451 C16H20FN2O3+ 6 307.1452 -0.49 311.0706 C21H11O3+ 5 311.0703 1.21 311.0862 C17H11F2N3O+ 5 311.0865 -0.82 312.0658 C20H10NO3+ 6 312.0655 0.83 312.1004 C21H14NO2+ 7 312.1019 -4.9 319.0803 C19H12FN2O2+ 6 319.0877 -23.38 319.0932 C19H12FN2O2+ 6 319.0877 17.18 323.0855 C21H10FN3+ 5 323.0853 0.54 324.0839 C19H12F2NO2+ 5 324.0831 2.64 324.1167 C20H17FO3+ 5 324.1156 3.32 325.0826 C20H11N3O2+ 4 325.0846 -6.1 326.111 C20H16F2O2+ 6 326.1113 -1.01 326.1503 C18H20N3O3+ 5 326.1499 1.24 329.0759 C20H9F2N3+ 4 329.0759 0.1 334.0976 C19H13FN3O2+ 5 334.0986 -3.12 334.139 C19H20F2O3+ 5 334.1375 4.37 335.1079 C21H16FO3+ 4 335.1078 0.22 337.0844 C21H11N3O2+ 4 337.0846 -0.65 338.0804 C20H12F2O3+ 4 338.0749 16.23 338.1478 C20H18F2N3+ 4 338.1463 4.35 339.085 C20H13F2O3+ 3 339.0827 6.73 339.1199 C21H17F2O2+ 4 339.1191 2.24 340.0853 C21H12N2O3+ 5 340.0842 3.1 343.0917 C21H11F2N3+ 4 343.0916 0.38 352.0928 C21H14F2O3+ 2 352.0906 6.44 352.1108 C19H15FN3O3+ 2 352.1092 4.64 353.0955 C19H13F2N3O2+ 2 353.097 -4.21 353.1081 C20H15F2N2O2+ 1 353.1096 -4.35 354.1062 C21H16F2O3+ 2 354.1062 -0.02 354.138 C20H19FN2O3+ 3 354.1374 1.75 362.1324 C18H18F2N3O3+ 2 362.1311 3.67 380.1368 C21H19FN3O3+ 1 380.1405 -9.63 382.1405 C21H18F2N3O2+ 1 382.1362 11.23 383.1442 C21H19F2N3O2+ 1 383.144 0.54 400.1513 C21H20F2N3O3+ 1 400.1467 11.32 401.1536 C20[13]CH20F2N3O3+ 1 401.1506 7.52 PK$NUM_PEAK: 112 PK$PEAK: m/z int. rel.int. 144.0826 492 56 185.1084 3740 432 186.1122 688 79 191.1002 440 50 196.0996 976 112 201.0507 584 67 203.0645 376 43 209.0638 660 76 222.0747 908 105 223.0742 380 43 225.0858 440 50 227.0563 764 88 228.0632 792 91 229.0715 608 70 230.0751 372 43 236.0572 316 36 236.0747 364 42 236.0872 444 51 237.0816 668 77 238.064 340 39 240.0622 484 56 241.0715 1320 152 242.0785 1392 161 243.0715 300 34 248.0754 428 49 249.0853 1128 130 250.0877 824 95 251.0983 1252 144 254.0792 356 41 255.0744 964 111 256.0577 908 105 257.0628 608 70 257.0928 432 49 261.0869 556 64 262.0903 444 51 263.0993 1828 211 264.0448 344 39 264.1041 968 112 265.0797 352 40 265.1113 692 80 268.0823 380 43 269.09 1416 163 270.0978 1104 127 271.0833 376 43 271.0958 332 38 277.0751 552 63 277.1049 628 72 278.0789 424 49 278.1109 1652 191 279.0975 1112 128 280.1237 616 71 281.0882 492 56 282.0594 580 67 283.0705 612 70 283.1025 692 80 284.0536 424 49 284.0773 448 51 285.0871 952 110 290.1115 804 93 291.0804 840 97 291.0943 816 94 291.1176 1272 147 292.0858 312 36 297.0861 872 100 298.0896 328 37 299.1004 6408 741 300.1041 1412 163 302.0636 728 84 304.1286 320 37 305.0771 672 77 305.1037 324 37 305.1341 988 114 306.0696 524 60 306.1054 1804 208 306.1421 3652 422 307.1075 316 36 307.1451 1344 155 311.0706 436 50 311.0862 1144 132 312.0658 312 36 312.1004 316 36 319.0803 492 56 319.0932 520 60 323.0855 420 48 324.0839 644 74 324.1167 720 83 325.0826 672 77 326.111 388 44 326.1503 680 78 329.0759 1288 149 334.0976 712 82 334.139 756 87 335.1079 308 35 337.0844 372 43 338.0804 368 42 338.1478 720 83 339.085 1356 156 339.1199 324 37 340.0853 432 49 343.0917 876 101 352.0928 544 62 352.1108 392 45 353.0955 316 36 353.1081 352 40 354.1062 896 103 354.138 436 50 362.1324 796 92 380.1368 384 44 382.1405 2076 240 383.1442 416 48 400.1513 8632 999 401.1536 2084 241 //