ACCESSION: MSBNK-Athens_Univ-AU103102
RECORD_TITLE: Marbofloxacin; LC-ESI-QTOF; MS2; CE: Ramp 22.8-34.3 eV; R=35000; [M+H]+
DATE: 2015.06.23
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1031
CH$NAME: Marbofloxacin
CH$NAME: 9-Fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-[1,3,4]oxadiazino[6,5,4-ij]quinoline-6-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H19FN4O4
CH$EXACT_MASS: 362.1390
CH$SMILES: CN1CCN(CC1)c2c(cc3c4c2OCN(n4cc(c3=O)C(=O)O)C)F
CH$IUPAC: InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25)
CH$LINK: CAS
115550-35-1
CH$LINK: PUBCHEM
CID:60651
CH$LINK: INCHIKEY
BPFYOAJNDMUVBL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
54663
CH$LINK: COMPTOX
DTXSID4046600
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.8-34.3 eV
AC$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 4.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 102.1289
MS$FOCUSED_ION: PRECURSOR_M/Z 363.1463
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 1.8.1
PK$SPLASH: splash10-0229-3049000000-014725600c65e721b0c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0647 C4H8N+ 1 70.0651 -6.5
72.0808 C4H10N+ 1 72.0808 0.06
149.0241 C5H6FO4+ 7 149.0245 -2.3
192.0446 C13H6NO+ 8 192.0444 0.99
204.0448 C14H6NO+ 9 204.0444 2.11
205.0422 C10H6FN2O2+ 9 205.0408 7.11
206.0444 C5H7FN4O4+ 8 206.0446 -1.04
213.0673 C9H10FN2O3+ 7 213.067 1.47
219.0565 C11H8FN2O2+ 10 219.0564 0.36
233.0729 C12H10FN2O2+ 10 233.0721 3.64
248.0343 C15H6NO3+ 7 248.0342 0.45
249.0334 C14H4FN3O+ 9 249.0333 0.48
261.1042 C14H14FN2O2+ 10 261.1034 3.13
262.1042 C12H14N4O3+ 9 262.106 -7.22
274.0679 C12H10N4O4+ 8 274.0697 -6.37
276.1155 C16H17FO3+ 7 276.1156 -0.3
277.0634 C16H8FN3O+ 8 277.0646 -4.19
278.0681 C16H10N2O3+ 7 278.0686 -1.88
318.1624 C15H19FN6O+ 2 318.1599 7.99
319.1697 C15H20FN6O+ 1 319.1677 6.22
320.1064 C15H15FN3O4+ 2 320.1041 7.12
321.1092 C15H16FN3O4+ 3 321.1119 -8.49
345.1411 C17H18FN4O3+ 1 345.1357 15.49
361.1513 C17H20FN5O3+ 3 361.1545 -8.69
363.1499 C17H20FN4O4+ 1 363.1463 9.97
364.1532 C15H20N6O5+ 2 364.149 11.54
365.1623 C16H20FN5O4+ 1 365.1494 35.26
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
70.0647 1384 168
72.0808 7752 944
149.0241 340 41
192.0446 732 89
204.0448 544 66
205.0422 1472 179
206.0444 324 39
213.0673 320 39
219.0565 520 63
233.0729 1408 171
248.0343 340 41
249.0334 576 70
261.1042 1740 212
262.1042 540 65
274.0679 300 36
276.1155 644 78
277.0634 1916 233
278.0681 416 50
318.1624 1888 230
319.1697 420 51
320.1064 5772 703
321.1092 992 120
345.1411 576 70
361.1513 536 65
363.1499 8196 999
364.1532 2152 262
365.1623 512 62
//
