ACCESSION: MSBNK-BAFG-CSL2311095143
RECORD_TITLE: Enrofloxacin; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-01bl-1490000000-7352e213d7bd0ddbcdec
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
  44.0582 0.7 37
  56.0536 1 53
  57.063 1 53
  70.0682 9.8 520
  72.0838 1.4 74
  72.0948 0.5 26
  83.0732 0.5 26
  84.0828 6.1 324
  86.0989 0.7 37
  89.0434 0.5 26
  107.0297 0.5 26
  109.0433 0.4 21
  115.0526 0.5 26
  116.0485 1.4 74
  117.0554 0.4 21
  127.054 0.7 37
  128.0479 0.4 21
  128.0593 0.7 37
  130.0655 0.7 37
  134.039 1.3 69
  135.0462 2.6 138
  136.0546 1.6 85
  141.0586 0.6 31
  142.0632 0.7 37
  143.0609 0.8 42
  144.0834 0.5 26
  146.0389 0.6 31
  147.0512 1.3 69
  148.0552 2.9 154
  149.0638 0.5 26
  154.0639 2 106
  155.0619 2 106
  156.0658 1 53
  156.0842 0.7 37
  160.0487 0.9 47
  161.027 0.8 42
  161.0502 1.7 90
  162.0341 1.5 79
  162.0651 0.8 42
  163.0415 0.7 37
  167.0586 0.5 26
  167.0751 0.5 26
  168.0715 1.2 63
  169.0745 0.9 47
  171.0908 0.4 21
  172.0546 1.9 100
  173.0606 2.1 111
  174.0342 2.3 122
  174.0575 1.6 85
  174.0729 1.6 85
  175.0422 0.8 42
  175.067 3.5 185
  176.0474 0.9 47
  176.0723 3.6 191
  181.0821 0.6 31
  182.083 1.1 58
  183.0668 0.7 37
  183.0904 0.5 26
  184.0615 1.3 69
  184.074 0.5 26
  185.0649 1.2 63
  186.0646 0.8 42
  187.0355 0.8 42
  187.067 2.7 143
  188.0143 1.6 85
  188.0453 2.2 116
  188.0817 0.7 37
  189.0445 8.6 456
  189.0794 1.2 63
  190.0553 1.9 100
  191.0622 0.8 42
  191.0987 0.5 26
  195.0907 0.7 37
  196.0703 0.4 21
  197.0684 1.2 63
  199.0733 0.8 42
  200.0492 0.6 31
  200.0781 0.7 37
  201.0401 0.4 21
  201.0577 1.2 63
  201.0802 0.9 47
  202.0293 4 212
  202.0642 2.3 122
  203.0376 1.4 74
  203.0611 12.1 642
  203.1012 0.6 31
  204.0333 0.7 37
  204.0695 3.4 180
  205.0762 1.1 58
  208.085 0.9 47
  209.0748 0.5 26
  209.108 0.4 21
  210.0435 0.8 42
  210.0996 0.5 26
  214.0377 0.6 31
  214.0654 0.5 26
  215.0252 17.7 940
  215.062 1.6 85
  215.0947 0.8 42
  216.0322 2.4 127
  216.0688 1.5 79
  216.1027 0.8 42
  217.0409 14.6 775
  217.0756 2.1 111
  217.1097 0.5 26
  218.0905 0.5 26
  223.0494 0.8 42
  224.0603 0.8 42
  225.0728 1.4 74
  225.1004 1 53
  227.0935 0.6 31
  229.04 1.7 90
  229.0782 3.2 170
  230.0518 0.7 37
  230.0774 1.5 79
  231.0553 2.3 122
  231.0919 0.9 47
  236.125 0.5 26
  238.0978 0.5 26
  238.1327 0.4 21
  243.056 18.8 999
  243.0874 1.1 58
  245.0715 0.5 26
  245.1065 6.2 329
  245.1359 0.5 26
  252.0741 0.6 31
  252.1097 0.5 26
  255.056 0.8 42
  256.0507 1 53
  257.1067 0.5 26
  258.0677 7.1 377
  258.0983 0.7 37
  266.1273 0.8 42
  270.0626 0.7 37
  270.1126 0.5 26
  271.074 12.8 680
  285.0934 0.9 47
  286.0981 17.4 924
  286.1381 0.8 42
  300.1147 3.6 191
  342.1681 1.2 63
//