ACCESSION: MSBNK-BAFG-CSL2311095154
RECORD_TITLE: Enrofloxacin; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-001j-1900000000-8395c5ecdd920dfadc52
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  42.0439 3.1 595
  53.0095 1.3 249
  56.0548 0.7 134
  56.0644 0.4 76
  70.0702 1.2 230
  75.0268 1.5 288
  77.043 0.8 153
  82.0105 0.4 76
  83.0315 0.8 153
  87.0258 0.6 115
  89.0409 1.7 326
  93.0152 0.7 134
  94.0238 0.6 115
  95.0285 0.6 115
  96.0377 0.5 96
  99.0233 1.2 230
  100.0188 0.9 172
  101.0393 1.7 326
  102.0465 0.5 96
  105.0144 0.7 134
  106.0217 0.8 153
  107.0289 4.4 845
  108.0391 1.7 326
  109.0473 0.8 153
  114.0345 2.2 422
  115.0407 0.4 76
  115.0538 1.5 288
  116.0495 1.4 268
  117.055 0.5 96
  120.0356 1 192
  121.0362 0.8 153
  122.0406 0.7 134
  125.0406 0.6 115
  126.0343 2.6 499
  127.0538 1.4 268
  128.0531 1.9 365
  129.0575 0.9 172
  130.0636 0.5 96
  132.0235 5.2 999
  133.038 4.2 806
  134.04 4.8 922
  135.0467 1.5 288
  136.0182 0.4 76
  139.0285 0.5 96
  140.0504 1.8 345
  141.0445 0.6 115
  141.0707 0.4 76
  142.0652 0.4 76
  145.0432 1.2 230
  146.0431 3.3 633
  147.0456 1.8 345
  148.0565 4 768
  149.0564 0.7 134
  152.0471 0.5 96
  153.0434 0.4 76
  154.0417 0.6 115
  154.0655 2.2 422
  155.0611 1.6 307
  158.0401 1.7 326
  159.0426 0.7 134
  159.0583 0.8 153
  160.022 0.7 134
  160.0462 1.7 326
  161.0252 0.6 115
  161.0525 2 384
  162.0343 0.9 172
  163.0299 0.4 76
  166.0671 0.5 96
  167.068 0.9 172
  172.0564 3.1 595
  173.0569 1.5 288
  174.0344 2 384
  174.065 1.7 326
  175.0699 0.8 153
  180.0615 0.6 115
  184.0571 0.5 96
  185.0638 1.4 268
  187.0284 0.8 153
  187.0636 0.5 96
  188.0158 1.4 268
  199.0633 0.4 76
  200.0557 0.5 96
  201.0558 0.6 115
  201.082 0.5 96
  202.0311 0.4 76
  203.0626 0.5 96
//