ACCESSION: MSBNK-Eawag-EQ368902
RECORD_TITLE: Marbofloxacin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3689
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$EXACT_MASS: 362.13903
CH$SMILES: CN1CCN(CC1)C2=C(C=C3C4=C2OCN(N4C=C(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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 363.1454
MS$FOCUSED_ION: PRECURSOR_M/Z 363.1463
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00di-9004000000-7a6c1591747b31e05842
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.46
57.0573 C3H7N+ 1 57.0573 -0.54
58.0651 C3H8N+ 1 58.0651 -0.44
70.0651 C4H8N+ 1 70.0651 -0.37
72.0807 C4H10N+ 1 72.0808 -1.05
82.0651 C5H8N+ 2 82.0651 -0.68
85.076 C4H9N2+ 1 85.076 -0.53
192.0455 C10H7FNO2+ 1 192.0455 -0.12
204.0457 C11H7FNO2+ 1 204.0455 1.06
205.0409 C10H6FN2O2+ 1 205.0408 0.33
213.0659 C12H9N2O2+ 1 213.0659 0.36
219.0565 C11H8FN2O2+ 1 219.0564 0.08
233.072 C12H10FN2O2+ 2 233.0721 -0.14
249.0302 C11H6FN2O4+ 2 249.0306 -1.77
261.0909 C13H12FN3O2+ 3 261.0908 0.21
276.1143 C14H15FN3O2+ 3 276.1143 -0.11
277.0618 C13H10FN2O4+ 2 277.0619 -0.22
302.0937 C15H13FN3O3+ 2 302.0935 0.44
320.104 C15H15FN3O4+ 1 320.1041 -0.25
345.1356 C17H18FN4O3+ 1 345.1357 -0.39
363.1461 C17H20FN4O4+ 1 363.1463 -0.47
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
56.0495 303455.3 3
57.0573 298542.2 2
58.0651 135614.7 1
70.0651 7008966 69
72.0807 100442912 999
82.0651 198421.9 1
85.076 593254.4 5
192.0455 223247.8 2
204.0457 195485.8 1
205.0409 415647.4 4
213.0659 107041.8 1
219.0565 434627.8 4
233.072 2073394.2 20
249.0302 157198 1
261.0909 240557 2
276.1143 2956564 29
277.0618 5074153 50
302.0937 263440.4 2
320.104 22249646 221
345.1356 8396538 83
363.1461 17732014 176
//
