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MassBank Record: MSBNK-Eawag-EQ368903

Marbofloxacin; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+

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

ACCESSION: MSBNK-Eawag-EQ368903
RECORD_TITLE: Marbofloxacin; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-00di-9010000000-88c53df7784f418e4946
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.08
  57.0573 C3H7N+ 1 57.0573 -0.19
  58.0651 C3H8N+ 1 58.0651 -0.44
  70.0651 C4H8N+ 1 70.0651 -0.08
  71.073 C4H9N+ 1 71.073 0.41
  72.0807 C4H10N+ 1 72.0808 -0.91
  82.0651 C5H8N+ 2 82.0651 -0.19
  84.0807 C5H10N+ 2 84.0808 -1.14
  85.076 C4H9N2+ 1 85.076 -0.53
  164.0505 C9H7FNO+ 1 164.0506 -0.54
  171.0553 C10H7N2O+ 1 171.0553 0.12
  178.0298 C9H5FNO2+ 1 178.0299 -0.24
  185.0344 C10H5N2O2+ 1 185.0346 -0.67
  185.0709 C11H9N2O+ 1 185.0709 -0.43
  191.0377 C10H6FNO2+ 1 191.0377 0.17
  191.0617 C10H8FN2O+ 1 191.0615 1.11
  192.0455 C10H7FNO2+ 1 192.0455 -0.12
  204.0456 C11H7FNO2+ 1 204.0455 0.28
  205.0409 C10H6FN2O2+ 1 205.0408 0.33
  206.0613 C11H9FNO2+ 1 206.0612 0.37
  213.0659 C12H9N2O2+ 1 213.0659 0.22
  215.0617 C12H8FN2O+ 1 215.0615 0.99
  216.0457 C12H7FNO2+ 1 216.0455 0.68
  218.0487 C11H7FN2O2+ 1 218.0486 0.33
  219.0565 C11H8FN2O2+ 1 219.0564 0.08
  230.0248 C12H5FNO3+ 2 230.0248 -0.08
  231.0564 C12H8FN2O2+ 2 231.0564 -0.01
  233.0721 C12H10FN2O2+ 1 233.0721 0.12
  248.0356 C12H7FNO4+ 1 248.0354 1.08
  249.0307 C11H6FN2O4+ 2 249.0306 0.28
  254.0558 C13H8N3O3+ 1 254.056 -0.66
  259.0513 C13H8FN2O3+ 2 259.0513 -0.14
  259.0753 C13H10FN3O2+ 2 259.0752 0.63
  261.0909 C13H12FN3O2+ 3 261.0908 0.21
  274.0622 C13H9FN3O3+ 2 274.0622 -0.13
  274.0987 C14H13FN3O2+ 3 274.0986 0.29
  276.1147 C14H15FN3O2+ 2 276.1143 1.66
  277.0619 C13H10FN2O4+ 2 277.0619 -0.11
  287.07 C14H10FN3O3+ 3 287.0701 -0.18
  302.0937 C15H13FN3O3+ 2 302.0935 0.34
  320.1042 C15H15FN3O4+ 1 320.1041 0.22
  345.1357 C17H18FN4O3+ 1 345.1357 -0.13
  363.1462 C17H20FN4O4+ 1 363.1463 -0.3
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  56.0495 935134.9 9
  57.0573 1073152.8 11
  58.0651 289688.5 3
  70.0651 13427832 139
  71.073 299356.8 3
  72.0807 96064088 999
  82.0651 307384.2 3
  84.0807 104256.2 1
  85.076 638293.5 6
  164.0505 909300.8 9
  171.0553 182922.5 1
  178.0298 236586 2
  185.0344 170794 1
  185.0709 324811.5 3
  191.0377 98662.7 1
  191.0617 242368.5 2
  192.0455 2191501.5 22
  204.0456 1761458.6 18
  205.0409 4395222.5 45
  206.0613 1326714.4 13
  213.0659 880437.5 9
  215.0617 196724.3 2
  216.0457 302594 3
  218.0487 120565.9 1
  219.0565 507552 5
  230.0248 130791.3 1
  231.0564 341105.2 3
  233.0721 2263482.8 23
  248.0356 136843.5 1
  249.0307 1028328.3 10
  254.0558 116616.2 1
  259.0513 331765.3 3
  259.0753 98186.4 1
  261.0909 439685.3 4
  274.0622 394534.6 4
  274.0987 363837.6 3
  276.1147 142076.6 1
  277.0619 2398494 24
  287.07 800472.6 8
  302.0937 452965.7 4
  320.1042 386876.7 4
  345.1357 3594157.2 37
  363.1462 3115173 32
//

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