ACCESSION: MSBNK-BAFG-CSL2311095151
RECORD_TITLE: Enrofloxacin; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0a7i-4900000000-1ac2adcf732855ac689b
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  53.0067 0.6 117
  56.0554 0.5 97
  74.0178 1.2 235
  75.0248 3.3 646
  77.0404 1.1 215
  81.015 1 195
  82.0171 0.6 117
  83.0318 0.8 156
  87.0238 0.8 156
  88.0183 0.4 78
  88.039 0.4 78
  89.0391 1.2 235
  93.0147 1.1 215
  94.0207 0.5 97
  95.0321 0.7 137
  98.0154 1.2 235
  99.0239 2.4 470
  100.0185 1.1 215
  101.0388 1.7 333
  105.0163 1.3 254
  106.0212 1.3 254
  107.0283 5.1 999
  108.037 0.8 156
  112.0187 0.5 97
  113.0406 0.7 137
  114.0333 1 195
  120.0377 1 195
  120.0545 0.5 97
  121.0325 0.7 137
  125.0374 0.9 176
  126.0346 1.5 293
  127.0398 0.4 78
  127.0532 0.7 137
  128.0553 1 195
  131.0288 0.5 97
  132.0242 3.5 685
  133.0422 2 391
  134.0407 1.2 235
  135.0471 0.5 97
  140.0497 0.8 156
  145.0393 0.7 137
  146.0411 0.4 78
  146.0523 0.8 156
  147.0463 0.5 97
  148.0548 1.1 215
  152.047 0.6 117
  154.0634 0.9 176
  159.0507 0.6 117
  160.0426 0.5 97
  161.053 0.4 78
  166.0597 0.4 78
  172.0556 1.3 254
//