ACCESSION: MSBNK-BAFG-CSL2311109054
RECORD_TITLE: Ofloxacin; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.10
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$NAME: Ofloxacin
CH$COMPOUND_CLASS: Antimicrobial; Pharmaceutical
CH$FORMULA: C₁₈H₂₀FN₃O₄
CH$EXACT_MASS: 361.1438
CH$SMILES: CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O
CH$IUPAC: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
CH$LINK: CAS 82419-36-1
CH$LINK: INCHIKEY GSDSWSVVBLHKDQ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 5.185 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 362.1511
MS$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$SPLASH: splash10-03xr-0291000000-59b64c8013172461cb95
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  58.0735 2 31
  70.0709 3.1 49
  72.0853 3.8 60
  82.0686 1 15
  122.0397 1.9 30
  130.0279 0.6 9
  142.0621 0.7 11
  146.0632 0.7 11
  148.0534 0.7 11
  150.0345 3.7 58
  151.0436 0.8 12
  157.0418 0.7 11
  158.023 1.6 25
  160.0493 1.7 27
  163.0366 0.9 14
  164.0425 0.8 12
  165.0408 1.2 19
  171.0552 3 47
  174.0592 0.7 11
  176.0491 0.9 14
  178.0285 5.3 84
  179.0379 12.1 192
  180.0439 2.4 38
  183.0587 0.7 11
  183.0804 0.7 11
  184.0736 1.1 17
  185.0692 1 15
  188.0518 2.8 44
  189.0433 0.7 11
  190.0528 0.7 11
  191.0411 1 15
  191.0594 1.2 19
  192.0443 4.5 71
  193.0399 6.3 100
  194.0533 5.5 87
  195.0544 1.8 28
  196.0865 1.1 17
  197.0957 0.9 14
  199.0503 5.1 81
  199.0732 1.9 30
  200.0565 1.3 20
  200.0722 0.7 11
  201.0645 2.7 42
  202.0617 2.2 34
  203.0296 1.8 28
  203.0594 3.2 50
  204.0437 4.3 68
  205.0406 16.2 257
  205.0729 7 111
  206.0472 1.8 28
  207.0552 1.6 25
  211.0856 1 15
  212.0572 0.6 9
  213.0623 1.5 23
  216.0423 0.6 9
  216.0676 1 15
  217.0406 1.6 25
  217.0758 0.7 11
  218.0503 3.5 55
  218.0753 0.9 14
  219.0558 24.4 388
  220.0638 4.3 68
  221.0706 29.7 472
  224.0842 1.6 25
  225.0924 1.6 25
  226.0601 1.6 25
  226.0978 1.9 30
  227.0669 2.5 39
  228.0701 1 15
  228.0871 0.8 12
  230.068 1.4 22
  231.017 1.6 25
  231.0559 2.2 34
  231.0869 1.7 27
  232.0675 2.9 46
  233.0715 6.2 98
  234.0836 1.8 28
  235.0833 0.9 14
  236.0784 0.7 11
  238.0982 0.8 12
  239.099 0.8 12
  240.077 1.5 23
  240.1133 1.3 20
  241.057 0.6 9
  241.0944 3.4 54
  243.0727 0.9 14
  243.0878 0.8 12
  244.0804 0.9 14
  245.0321 1 15
  245.07 4.8 76
  246.0759 0.7 11
  247.0628 0.7 11
  247.0874 6.3 100
  252.0653 0.7 11
  253.1195 12.1 192
  254.0869 2.3 36
  255.0763 1.4 22
  255.1031 2.2 34
  258.0621 1.1 17
  258.0972 0.7 11
  259.0475 0.8 12
  259.1015 0.9 14
  261.1014 62.8 999
  266.0958 1.2 19
  267.0694 1 15
  267.0929 0.8 12
  268.0704 3.3 52
  268.105 12.6 200
  268.1405 4 63
  270.1294 0.9 14
  272.0387 1.1 17
  272.116 0.8 12
  273.0995 4.1 65
  280.0695 0.8 12
  281.0877 1.5 23
  282.0791 1.4 22
  286.0592 3.5 55
  287.069 2.1 33
  296.101 6.2 98
  296.1354 4.9 77
  300.0678 0.9 14
  301.0827 17.5 278
  316.1069 5.5 87
  316.146 1 15
  318.1535 2.1 33
  324.1317 2.6 41
  344.1375 17.6 279
//