ACCESSION: MSBNK-BAFG-CSL2311095140
RECORD_TITLE: Enrofloxacin; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0pc4-3900000000-414481a16d9e2cb5236b
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  42.0422 2.4 510
  44.0634 0.6 127
  53.0089 1 212
  73.0117 0.4 85
  74.0204 1.5 318
  75.0267 1.9 403
  77.0415 1.4 297
  81.0198 0.8 170
  83.0312 0.8 170
  85.0127 0.5 106
  88.0313 0.5 106
  89.041 0.7 148
  93.0153 1 212
  94.0251 0.8 170
  95.032 0.5 106
  96.0373 0.6 127
  98.0167 0.6 127
  99.0251 1.9 403
  100.0186 1.9 403
  101.0412 2 425
  103.0484 0.5 106
  105.0169 1.2 255
  106.0186 0.9 191
  107.0293 4.7 999
  108.0345 1.1 233
  113.038 1.6 340
  114.0351 1.9 403
  115.0541 0.7 148
  116.0495 0.4 85
  120.0378 1.2 255
  121.0368 0.9 191
  125.038 0.7 148
  126.0332 1.6 340
  127.0547 1.1 233
  128.0493 1.7 361
  129.0465 0.6 127
  131.0288 0.7 148
  132.0249 4.4 935
  133.0321 1 212
  133.0444 1.6 340
  134.0405 1.6 340
  135.0498 0.9 191
  139.0308 0.6 127
  139.0431 0.5 106
  140.0504 1.5 318
  141.0579 0.5 106
  145.0424 0.6 127
  146.0413 1.2 255
  146.0522 0.7 148
  147.0468 1.2 255
  148.0569 1.9 403
  152.0481 0.5 106
  153.0601 0.5 106
  154.0407 0.6 127
  154.0649 1.1 233
  155.0595 0.5 106
  158.0446 1 212
  160.0423 0.5 106
  160.0569 0.5 106
  161.0506 0.4 85
  172.0568 1.8 382
  173.0593 1 212
  174.0356 0.5 106
  184.0536 0.5 106
//