ACCESSION: MSBNK-BAFG-CSL2311095146
RECORD_TITLE: Enrofloxacin; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0a59-2900000000-e0e1f9ff99fdb76a31e9
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  42.0434 2.5 416
  44.0592 0.5 83
  53.0076 1.2 199
  56.0562 0.5 83
  70.0684 0.7 116
  74.0197 0.7 116
  75.0253 1.6 266
  77.0417 1.1 183
  78.0384 0.7 116
  81.017 0.7 116
  83.0297 0.6 99
  86.0189 0.4 66
  88.0302 0.5 83
  89.0392 1.5 249
  93.013 0.5 83
  94.0239 0.8 133
  95.0296 0.7 116
  98.0154 0.4 66
  99.023 1.3 216
  99.0344 0.5 83
  100.0187 0.9 149
  101.039 2.1 349
  103.0559 0.5 83
  105.0124 0.5 83
  106.0195 0.8 133
  107.0285 6 999
  108.0331 1.9 316
  109.0446 0.7 116
  113.0382 0.6 99
  114.0339 2.3 382
  115.055 0.8 133
  116.0496 0.7 116
  120.038 0.8 133
  121.0331 0.7 116
  122.0382 0.7 116
  125.0378 0.9 149
  126.0364 1.9 316
  127.0423 0.5 83
  127.0534 0.9 149
  128.0491 1.7 283
  128.0609 0.7 116
  130.0684 0.8 133
  131.0249 0.8 133
  132.0231 5.4 899
  133.0314 1.4 233
  133.0418 0.8 133
  134.0399 2.3 382
  135.0477 1 166
  139.0286 0.5 83
  139.0491 0.8 133
  140.0488 1.5 249
  141.0507 0.5 83
  145.0446 1.1 183
  146.0402 1.6 266
  146.0526 0.5 83
  147.0455 1.1 183
  148.055 2.9 482
  152.049 0.5 83
  153.0578 0.6 99
  154.0419 0.4 66
  154.0622 1.3 216
  155.0605 0.9 149
  156.0569 0.5 83
  158.0395 1 166
  160.0469 1.6 266
  161.0501 0.9 149
  167.0591 0.6 99
  172.0547 2.3 382
  173.0527 0.9 149
  174.0338 0.8 133
  174.0603 1 166
  185.0615 0.7 116
  188.0247 0.4 66
//