ACCESSION: MSBNK-BAFG-CSL2311095153
RECORD_TITLE: Enrofloxacin; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Enrofloxacin
CH$COMPOUND_CLASS: Pharmaceutical; Antimicrobial
CH$FORMULA: C₁₉H₂₂FN₃O₃
CH$EXACT_MASS: 359.1645
CH$SMILES: CCN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4
CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)
CH$LINK: CAS 93106-60-6
CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.696 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 360.1718
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-000l-0192000000-83f151e291085938c630
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  42.043 0.6 9
  56.0548 0.7 11
  70.0684 6.1 97
  72.084 3.8 60
  72.0971 0.8 12
  84.0834 11 174
  86.0961 0.6 9
  134.0416 0.9 14
  135.0476 1.6 25
  136.0566 2.2 34
  148.0546 1 15
  149.0582 0.7 11
  154.0614 0.8 12
  155.0687 0.8 12
  156.0711 1.2 19
  161.0622 0.8 12
  163.0403 0.8 12
  169.0774 1.5 23
  171.0906 0.8 12
  172.0561 1.5 23
  174.0662 1.9 30
  175.065 1.7 27
  176.0508 0.8 12
  176.0764 3.1 49
  182.0838 0.7 11
  184.0687 0.9 14
  185.0663 1.4 22
  186.069 0.8 12
  187.0689 1.9 30
  188.0515 1.7 27
  188.0787 0.8 12
  189.0469 6.3 100
  189.0839 1.5 23
  190.0556 1.9 30
  191.0581 0.8 12
  196.0802 0.7 11
  200.0467 0.7 11
  200.0797 0.6 9
  201.0562 0.6 9
  201.0818 1.6 25
  202.0297 1.7 27
  202.0662 2.3 36
  203.0378 1.8 28
  203.0611 14.4 229
  204.0694 8.8 139
  205.0783 2.2 34
  209.106 1 15
  210.0425 1.5 23
  210.1118 0.7 11
  215.0255 5.9 93
  215.0619 1.3 20
  215.0947 0.8 12
  216.0367 1.8 28
  216.0685 3.4 54
  217.0407 13.3 211
  217.0743 0.8 12
  217.0873 0.8 12
  217.1112 1.2 19
  218.048 1.1 17
  223.1189 0.9 14
  224.0569 1.4 22
  225.0694 1.3 20
  225.0954 1 15
  227.1001 1.4 22
  229.0395 1.2 19
  229.0768 4.4 69
  230.0471 2.5 39
  230.0801 1.1 17
  231.0562 2.3 36
  231.0927 3.1 49
  238.0688 0.9 14
  238.1392 0.7 11
  243.0566 18.2 289
  245.0781 2 31
  245.1076 22.6 359
  257.0698 0.8 12
  257.1056 1.6 25
  257.1203 0.6 9
  258.0674 12.4 197
  266.0946 1.4 22
  266.1303 1.9 30
  266.1659 0.9 14
  270.0984 0.7 11
  271.0754 9.6 152
  285.1279 2.1 33
  286.0993 62.8 999
  294.1232 0.8 12
  294.1549 0.8 12
  300.1157 8.4 133
  301.1231 0.9 14
  314.1275 1 15
  314.1654 1 15
  316.1784 1.1 17
  322.1543 0.7 11
  342.1616 38.8 617
//