ACCESSION: MSBNK-BAFG-CSL2311095149
RECORD_TITLE: Enrofloxacin; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0089-1900000000-1b068bcec8330444602c
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  42.042 2.3 478
  53.0075 0.8 166
  56.0543 0.7 145
  70.0687 1.8 374
  74.0213 0.6 124
  75.0249 0.8 166
  77.0428 0.9 187
  83.0291 0.6 124
  84.0809 0.5 104
  89.0419 1.3 270
  94.0239 0.4 83
  95.0344 0.5 104
  99.0239 0.6 124
  101.0391 1.2 249
  106.0213 0.5 104
  107.0286 2.8 582
  107.0462 0.4 83
  108.0387 0.9 187
  109.0457 0.7 145
  113.035 0.6 124
  114.0321 2 416
  115.0402 0.5 104
  115.0546 1.1 228
  116.0485 1.3 270
  117.0568 0.5 104
  120.0378 0.7 145
  121.0312 0.8 166
  122.0384 0.5 104
  125.0405 0.5 104
  126.0335 1.8 374
  127.0385 0.4 83
  127.0551 1.4 291
  128.0484 1.6 333
  128.0618 0.5 104
  129.0585 1.2 249
  130.0667 0.9 187
  132.0251 4.8 999
  133.0361 3.8 790
  134.0385 4.4 915
  134.0721 0.5 104
  135.0466 2.2 457
  136.0172 0.5 104
  139.0277 0.7 145
  140.048 1.4 291
  141.0567 1 208
  142.0623 1.2 249
  143.0772 0.4 83
  145.0434 0.7 145
  146.0387 1.5 312
  146.0527 1.3 270
  147.0473 1.9 395
  148.0558 4.8 999
  149.053 0.6 124
  153.055 0.4 83
  154.063 2.4 499
  155.0599 1.3 270
  156.0656 1.1 228
  158.0384 1 208
  159.0432 1.5 312
  160.0189 1.6 333
  160.048 2 416
  161.0302 1.1 228
  161.051 2.7 561
  162.0353 1.4 291
  166.0483 0.4 83
  167.021 0.5 104
  167.0654 1 208
  168.0667 1 208
  169.075 0.7 145
  172.0545 4.1 853
  172.0738 0.4 83
  173.0541 2.9 603
  174.0349 4 832
  174.0562 1.8 374
  174.0745 0.5 104
  175.065 1.6 333
  176.0483 0.7 145
  176.076 1 208
  180.0618 0.6 124
  181.0749 0.5 104
  184.0597 0.6 124
  185.0607 1.1 228
  186.0698 1 208
  187.0267 1 208
  187.0637 1.2 249
  188.0142 3.1 645
  189.0454 1.4 291
  199.0692 0.6 124
  200.049 0.6 124
  201.0572 0.7 145
  201.0841 0.6 124
  202.0639 0.9 187
  203.0635 1.8 374
  214.0378 0.5 104
  215.0239 2.8 582
  215.0606 0.6 124
  217.044 0.7 145
  229.0773 0.5 104
  243.0584 0.6 124
  256.053 0.7 145
//