ACCESSION: MSBNK-BAFG-CSL2311095155
RECORD_TITLE: Enrofloxacin; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-01b9-0920000000-480450e407b158bf49ae
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  44.0586 0.7 78
  53.0075 0.4 44
  70.0678 4 448
  70.0823 0.5 56
  77.0422 0.6 67
  84.0828 1.1 123
  89.04 1.4 157
  95.0296 0.5 56
  101.038 0.7 78
  107.0287 1.7 190
  108.0378 0.5 56
  109.0466 0.9 101
  114.0348 1.7 190
  115.0535 1.2 134
  116.0486 1.4 157
  120.0362 0.4 44
  121.0337 0.8 89
  122.0405 0.7 78
  126.0319 0.5 56
  127.0508 0.9 101
  128.0498 2.5 280
  129.0564 1 112
  130.0655 0.9 101
  132.024 2.1 235
  133.0313 1.6 179
  133.0454 1.3 145
  134.0402 5 561
  135.048 2 224
  136.0537 1.2 134
  139.027 0.6 67
  140.0479 1.1 123
  141.0426 0.5 56
  141.0561 0.9 101
  142.0279 0.5 56
  142.0629 0.8 89
  144.0363 0.5 56
  145.0424 1.2 134
  146.0391 1.3 145
  146.051 1.4 157
  147.0462 2.3 258
  148.0553 6 673
  149.0598 0.5 56
  152.0573 0.4 44
  153.0616 0.6 67
  154.0642 2.9 325
  155.06 2.4 269
  156.0691 1.6 179
  157.0752 0.8 89
  158.0513 0.5 56
  159.0356 0.4 44
  159.0483 1.1 123
  160.0189 0.6 67
  160.0525 2.3 258
  161.0261 1.8 202
  161.0508 4.5 505
  162.0357 3.1 347
  162.0708 0.6 67
  167.0246 0.6 67
  167.0612 1.7 190
  168.0693 1.6 179
  169.0757 1.1 123
  172.0542 2.9 325
  173.0509 1.6 179
  173.0676 0.4 44
  173.0812 0.4 44
  174.0346 4.6 516
  174.0639 3.8 426
  175.0417 0.5 56
  175.0651 3.7 415
  176.0527 0.9 101
  176.0748 1.3 145
  180.0776 0.6 67
  181.0762 0.6 67
  182.0602 0.6 67
  182.0815 0.5 56
  185.0631 1.7 190
  186.0673 1.6 179
  187.0294 0.8 89
  187.0658 1.7 190
  188.0144 5.3 594
  188.0465 0.8 89
  189.0456 3.5 392
  195.0212 0.7 78
  195.0888 0.9 101
  200.0554 1.3 145
  201.0551 1.3 145
  201.0798 1 112
  202.0325 1.3 145
  202.0693 1.2 134
  203.0609 4.1 460
  204.0704 0.7 78
  205.0778 0.6 67
  215.025 8.9 999
  215.0574 0.5 56
  215.0741 0.5 56
  216.0384 0.5 56
  217.0404 3.9 437
  225.0916 0.4 44
  229.0769 1.5 168
  230.0759 0.5 56
  231.0574 0.4 44
  242.0389 0.6 67
  243.0583 1.3 145
  245.1083 0.6 67
  255.0579 0.4 44
  256.0524 0.7 78
  258.075 0.7 78
  271.0725 1.2 134
//