ACCESSION: MSBNK-Athens_Univ-AU102803
RECORD_TITLE: Difloxacin; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 5.655 min
AC$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 400.1507
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$SPLASH: splash10-0udi-0003900000-eeb11a494a85c69cc39d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
133.0859 C6H13O3+ 4 133.0859 0.21
279.0943 C14H13F2N2O2+ 6 279.094 1.31
285.0859 C16H11F2N2O+ 8 285.0834 8.8
299.1007 C17H13F2N2O+ 9 299.099 5.59
300.1058 C16[13]CH13F2N2O+ 1 300.1029 9.61
306.1427 C18H20F2O2+ 7 306.1426 0.43
334.1359 C17H18F2N3O2+ 6 334.1362 -0.73
336.1591 C17H20F2N3O2+ 1 336.1518 21.81
352.1145 C21H16F2NO2+ 3 352.1144 0.53
354.1113 C21H16F2O3+ 3 354.1062 14.36
354.1471 C20H18F2N3O+ 2 354.1412 16.5
356.1608 C20H20F2N3O+ 1 356.1569 10.86
357.1636 C19[13]CH20F2N3O+ 1 357.1608 7.82
362.1351 C18H18F2N3O3+ 3 362.1311 11.17
380.1469 C21H19FN3O3+ 1 380.1405 16.92
382.1403 C21H18F2N3O2+ 1 382.1362 10.95
383.143 C21H19F2N3O2+ 1 383.144 -2.6
384.1428 C20[13]CH19F2N3O2+ 1 384.1479 -13.15
400.1503 C21H20F2N3O3+ 1 400.1467 8.97
401.1537 C20[13]CH20F2N3O3+ 1 401.1506 7.77
402.1571 C19[13]C2H20F2N3O3+ 1 402.154 7.81
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
133.0859 396 7
279.0943 308 5
285.0859 824 14
299.1007 6680 121
300.1058 1500 27
306.1427 588 10
334.1359 628 11
336.1591 308 5
352.1145 320 5
354.1113 776 14
354.1471 584 10
356.1608 7312 132
357.1636 2296 41
362.1351 320 5
380.1469 480 8
382.1403 9464 172
383.143 2648 48
384.1428 332 6
400.1503 54952 999
401.1537 15240 277
402.1571 1752 31
//
