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MassBank Record: MSBNK-Athens_Univ-AU102804

Difloxacin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU102804
RECORD_TITLE: Difloxacin; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 5.602 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$FOCUSED_ION: BASE_PEAK 400.1496
MS$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$SPLASH: splash10-0udi-0037900000-24e9d598116abf61643a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.0249 C11H3N+ 6 149.026 -7.41
  185.1088 C9H14FN2O+ 4 185.1085 1.76
  196.101 C10H13FN2O+ 5 196.1006 1.69
  225.0806 C11H12FNO3+ 4 225.0796 4.46
  227.0567 C13H9NO3+ 5 227.0577 -4.31
  241.0762 C17H9N2+ 4 241.076 0.9
  242.0745 C12H12F2O3+ 8 242.0749 -1.48
  264.1032 C14H15FNO3+ 4 264.103 0.69
  268.082 C16H10F2N2+ 8 268.0807 4.89
  269.0917 C15H13N2O3+ 9 269.0921 -1.47
  278.1108 C16H16F2O2+ 7 278.1113 -1.74
  278.1259 C17H16N3O+ 7 278.1288 -10.35
  279.0922 C17H12FN2O+ 6 279.0928 -2.04
  280.1275 C16H18F2O2+ 8 280.1269 1.97
  281.0882 C17H11F2N2+ 6 281.0885 -0.84
  282.0567 C16H9FNO3+ 4 282.0561 2.15
  285.0858 C16H11F2N2O+ 8 285.0834 8.41
  291.1223 C19H17NO2+ 7 291.1254 -10.43
  292.0927 C19H12F2N+ 8 292.0932 -1.84
  297.0855 C17H11F2N2O+ 9 297.0834 7.13
  299.1011 C17H13F2N2O+ 9 299.099 6.94
  300.1045 C16[13]CH13F2N2O+ 1 300.1029 5.15
  301.1099 C20H15NO2+ 5 301.1097 0.49
  305.0771 C20H11F2O+ 7 305.0772 -0.5
  305.1378 C18H19F2O2+ 7 305.1348 10.09
  306.0717 C19H10F2NO+ 6 306.0725 -2.74
  306.1055 C20H15FO2+ 8 306.1051 1.31
  306.1426 C18H20F2O2+ 7 306.1426 0.05
  307.108 C18H15N2O3+ 9 307.1077 0.75
  307.1444 C19H19N2O2+ 6 307.1441 0.93
  311.0872 C21H13NO2+ 6 311.0941 -22.27
  311.0994 C21H13NO2+ 6 311.0941 16.96
  313.1194 C20H15N3O+ 6 313.121 -5.03
  324.0809 C19H12F2NO2+ 3 324.0831 -6.73
  324.1176 C20H16F2NO+ 5 324.1194 -5.62
  325.0784 C18H11F2N2O2+ 5 325.0783 0.3
  326.1483 C21H20F2O+ 5 326.1477 2
  329.0748 C20H9F2N3+ 4 329.0759 -3.38
  334.1022 C21H14F2NO+ 4 334.1038 -4.83
  334.1381 C19H20F2O3+ 5 334.1375 1.72
  335.105 C19H14FN3O2+ 5 335.1065 -4.34
  335.1375 C20H19N2O3+ 6 335.139 -4.44
  336.1549 C17H20F2N3O2+ 3 336.1518 9.15
  337.0982 C19H14FN2O3+ 4 337.0983 -0.28
  338.1493 C19H20N3O3+ 4 338.1499 -1.68
  339.0826 C20H13F2O3+ 4 339.0827 -0.46
  339.1603 C20H19F2N3+ 1 339.1542 17.99
  340.0865 C21H11FN3O+ 4 340.0881 -4.57
  343.092 C21H11F2N3+ 4 343.0916 1.33
  352.1111 C19H15FN3O3+ 2 352.1092 5.53
  354.1084 C21H16F2O3+ 2 354.1062 6.12
  354.1445 C20H18F2N3O+ 2 354.1412 9.14
  355.1073 C19H15F2N3O2+ 3 355.1127 -15.28
  356.1596 C20H20F2N3O+ 1 356.1569 7.68
  362.1323 C18H18F2N3O3+ 2 362.1311 3.38
  380.1449 C21H19FN3O3+ 1 380.1405 11.5
  381.1473 C21H20FN3O3+ 1 381.1483 -2.76
  382.1399 C21H18F2N3O2+ 1 382.1362 9.9
  383.1453 C20[13]CH18F2N3O2+ 1 383.1401 13.58
  384.1443 C21H20F2N3O2+ 1 384.1518 -19.45
  400.1501 C21H20F2N3O3+ 1 400.1467 8.45
  401.1519 C20[13]CH20F2N3O3+ 1 401.1506 3.18
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  149.0249 408 11
  185.1088 884 25
  196.101 356 10
  225.0806 336 9
  227.0567 352 10
  241.0762 344 9
  242.0745 560 16
  264.1032 300 8
  268.082 300 8
  269.0917 304 8
  278.1108 620 17
  278.1259 344 9
  279.0922 676 19
  280.1275 320 9
  281.0882 404 11
  282.0567 568 16
  285.0858 1156 33
  291.1223 584 16
  292.0927 324 9
  297.0855 324 9
  299.1011 11336 326
  300.1045 2136 61
  301.1099 352 10
  305.0771 408 11
  305.1378 468 13
  306.0717 384 11
  306.1055 1308 37
  306.1426 4400 126
  307.108 352 10
  307.1444 952 27
  311.0872 700 20
  311.0994 488 14
  313.1194 312 8
  324.0809 444 12
  324.1176 728 20
  325.0784 492 14
  326.1483 492 14
  329.0748 400 11
  334.1022 676 19
  334.1381 1696 48
  335.105 336 9
  335.1375 440 12
  336.1549 380 10
  337.0982 384 11
  338.1493 352 10
  339.0826 1064 30
  339.1603 316 9
  340.0865 584 16
  343.092 388 11
  352.1111 900 25
  354.1084 1864 53
  354.1445 700 20
  355.1073 556 16
  356.1596 1008 29
  362.1323 740 21
  380.1449 1268 36
  381.1473 368 10
  382.1399 6980 201
  383.1453 1944 56
  384.1443 396 11
  400.1501 34644 999
  401.1519 10100 291
//

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