ACCESSION: MSBNK-BAFG-CSL2311095142
RECORD_TITLE: Enrofloxacin; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-01b9-1970000000-d0f679d198118ddf70ba
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  42.0422 1.8 100
  56.0566 1 55
  57.0621 0.7 39
  70.0694 5.7 318
  72.0839 0.5 27
  83.0692 0.5 27
  84.0835 3 167
  89.0419 0.7 39
  107.0298 1 55
  108.04 0.6 33
  109.0455 0.6 33
  115.0564 1 55
  116.0487 1.2 66
  127.0554 1.2 66
  128.0482 0.4 22
  128.0593 0.9 50
  129.0557 1.3 72
  130.0674 0.5 27
  132.0246 0.9 50
  133.0327 0.8 44
  133.0444 0.9 50
  134.0392 3 167
  135.0479 2.4 133
  136.0544 1.8 100
  140.0502 0.8 44
  141.0457 0.5 27
  141.063 0.7 39
  142.0302 0.7 39
  142.0531 0.5 27
  142.0674 0.5 27
  144.0843 0.4 22
  146.0383 1 55
  146.0544 0.6 33
  147.0475 1.2 66
  148.0559 4.7 262
  149.0594 1.1 61
  154.0631 2.8 156
  155.0602 1.4 78
  156.0682 0.8 44
  156.0798 0.6 33
  157.0761 0.9 50
  159.041 0.6 33
  159.0529 0.6 33
  160.0192 0.5 27
  160.0527 1.2 66
  161.026 1.3 72
  161.0507 2.1 117
  162.0347 2.5 139
  162.0601 1.8 100
  163.0428 0.4 22
  163.0674 0.7 39
  167.0584 1 55
  168.0689 1.6 89
  169.078 1.3 72
  172.0555 2.5 139
  172.0772 0.4 22
  173.0571 2.4 133
  174.0345 5 279
  174.0667 3.2 178
  175.0424 0.6 33
  175.0658 2.8 156
  176.0483 0.8 44
  176.0738 3 167
  180.0737 0.4 22
  181.0745 1.3 72
  182.0805 1.2 66
  184.0593 0.7 39
  185.0632 1.6 89
  186.0598 0.5 27
  186.0703 0.8 44
  187.0308 1.3 72
  187.0663 2.5 139
  188.0143 4.5 251
  188.0406 1.6 89
  188.0738 0.8 44
  189.0456 6.7 373
  189.0809 0.6 33
  190.0532 0.8 44
  190.0744 0.4 22
  195.0147 0.6 33
  195.0932 0.8 44
  197.0687 0.7 39
  200.0501 1.4 78
  200.0893 0.4 22
  201.0578 1.2 66
  201.0802 1.2 66
  202.0291 2.6 145
  202.0669 2.5 139
  203.036 0.9 50
  203.0613 7.8 435
  204.0331 0.4 22
  204.0692 1.3 72
  205.0791 1.2 66
  208.0866 0.9 50
  209.0729 0.7 39
  210.0431 0.4 22
  214.0597 0.7 39
  215.0249 17.9 999
  215.0629 0.5 27
  215.0775 0.9 50
  216.0331 1.2 66
  216.0811 0.7 39
  217.0409 9.1 507
  217.0742 0.8 44
  217.109 0.5 27
  223.0833 0.4 22
  224.0471 0.6 33
  229.0433 1 55
  229.0753 1.4 78
  230.0775 1 55
  231.0568 0.8 44
  231.0911 0.5 27
  236.0844 0.4 22
  242.0336 0.4 22
  243.0558 6.1 340
  245.1077 1.1 61
  256.0505 1.1 61
  258.0662 2.2 122
  270.0665 1.2 66
  271.0738 6.2 346
  286.0973 2 111
  300.1135 1.2 66
//