ACCESSION: MSBNK-BAFG-CSL2311095148
RECORD_TITLE: Enrofloxacin; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0aea-9700000000-fc5b40ad42e114af6fdc
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  42.0419 1.7 458
  53.011 0.7 188
  57.0169 0.6 161
  73.0114 0.7 188
  74.0191 3 809
  75.0249 2.8 755
  77.0422 0.7 188
  81.0171 1.3 351
  81.0325 0.4 108
  82.0117 0.6 161
  83.0314 0.5 134
  85.0095 0.4 108
  85.0153 0.4 108
  86.0165 1.1 297
  87.0245 0.8 216
  88.0229 0.9 242
  89.0401 1.2 323
  93.0139 0.8 216
  94.023 0.9 242
  95.0328 0.4 108
  96.0391 0.6 161
  98.0157 1.5 404
  98.0319 0.5 134
  99.0236 2 539
  100.0201 1.6 432
  101.0376 0.7 188
  102.0412 0.8 216
  105.0152 1.6 432
  106.0201 0.6 161
  107.0294 3.7 999
  108.0383 0.5 134
  113.037 0.4 108
  114.035 0.6 161
  120.0367 0.8 216
  125.0402 0.6 161
  126.0369 0.7 188
  127.0554 0.7 188
  128.0501 0.4 108
  131.03 0.5 134
  132.0262 1.9 513
  139.0534 0.5 134
  140.0461 0.6 161
  140.054 0.4 108
  144.0363 0.4 108
  145.0479 0.5 134
  146.0537 0.5 134
  154.0599 0.4 108
  158.038 0.5 134
//