ACCESSION: MSBNK-BAFG-CSL2311109052
RECORD_TITLE: Ofloxacin; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0zor-0910000000-060fa0a250f5dd8e92f9
PK$NUM_PEAK: 190
PK$PEAK: m/z int. rel.int.
  42.0458 1.6 140
  56.0594 0.7 61
  58.0728 1.8 157
  70.0692 1.4 122
  72.0851 1.4 122
  74.0198 0.6 52
  75.027 1.4 122
  76.0248 0.7 61
  77.0435 0.9 78
  78.0406 0.6 52
  82.0694 1.3 113
  83.0339 0.5 43
  89.04 0.9 78
  90.0341 0.8 70
  93.0143 0.5 43
  94.0248 0.8 70
  95.0321 2.9 254
  96.0319 1.4 122
  97.0453 0.4 35
  100.0219 0.8 70
  101.0402 1 87
  102.0354 3.1 271
  103.0427 1.2 105
  104.0115 0.4 35
  104.051 2.7 236
  107.0301 1.7 148
  108.0252 0.7 61
  108.0385 0.7 61
  109.0386 0.9 78
  109.048 0.4 35
  110.0397 1.3 113
  114.0331 0.8 70
  115.0526 1.5 131
  116.0502 3 262
  117.0464 0.7 61
  117.0572 1 87
  118.0279 0.5 43
  118.0589 0.7 61
  120.0272 1.7 148
  121.0363 2 175
  122.0407 11.4 999
  123.0466 2.7 236
  124.0212 0.6 52
  125.0343 0.6 52
  127.0304 0.5 43
  127.0506 0.5 43
  128.0513 1.8 157
  129.0474 2.2 192
  130.0295 1.6 140
  130.0466 0.5 43
  130.0654 0.8 70
  131.062 0.7 61
  132.0277 0.4 35
  132.0448 1.1 96
  133.0442 2.2 192
  134.0411 2.7 236
  135.0261 1 87
  135.0488 2.2 192
  136.0195 0.8 70
  136.0533 1 87
  137.0273 0.5 43
  137.0528 0.7 61
  138.035 1.3 113
  140.0493 1.8 157
  141.0492 1.5 131
  142.0545 0.9 78
  142.0666 0.8 70
  143.0228 0.5 43
  143.0399 0.5 43
  143.0606 1.4 122
  144.0461 0.6 52
  144.0743 0.6 52
  145.0416 1.6 140
  146.052 1.9 166
  147.0388 4.1 359
  147.0603 0.5 43
  148.0227 1.8 157
  148.0423 0.8 70
  148.055 2.7 236
  149.0505 1.9 166
  150.0349 7 613
  151.0427 5.5 481
  152.0385 2.1 184
  153.0501 0.7 61
  154.0634 1.1 96
  155.0597 2.3 201
  156.046 0.7 61
  156.07 1.2 105
  157.0376 2.9 254
  157.0766 0.7 61
  158.0253 2.1 184
  158.0524 1.1 96
  159.0518 1.5 131
  160.0536 3.7 324
  161.0286 0.5 43
  161.0405 0.6 52
  161.052 1.8 157
  162.0385 1.4 122
  162.0608 1.1 96
  163.033 1.7 148
  163.0489 0.8 70
  163.0681 0.6 52
  164.0488 1.8 157
  165.0454 4.6 403
  166.0306 0.9 78
  166.0529 0.8 70
  167.0626 1 87
  168.0679 0.5 43
  169.0772 1 87
  170.0572 0.9 78
  170.0747 0.5 43
  171.0573 3 262
  172.0428 0.5 43
  172.0551 1.3 113
  173.0529 0.9 78
  174.0372 0.8 70
  174.0577 0.4 35
  174.0661 0.5 43
  175.0375 2 175
  175.0662 0.9 78
  176.0192 0.9 78
  176.0469 2.4 210
  176.078 0.5 43
  177.0417 1.4 122
  177.0622 0.5 43
  178.0278 2.1 184
  178.052 0.9 78
  179.0358 8.2 718
  179.0631 0.8 70
  180.046 1.5 131
  181.0686 0.6 52
  182.0636 0.4 35
  182.0778 0.7 61
  183.054 1.6 140
  183.0874 0.5 43
  184.0689 0.5 43
  185.0359 1.7 148
  185.0664 0.9 78
  186.0563 0.7 61
  187.0369 0.8 70
  187.0639 1.2 105
  188.0482 3.2 280
  189.046 2.9 254
  190.0271 0.7 61
  190.0528 1.1 96
  191.0537 0.5 43
  191.0682 0.8 70
  192.046 2.3 201
  193.0393 2.8 245
  194.0485 5.6 490
  195.06 1 87
  196.094 0.4 35
  197.0574 0.5 43
  199.0548 0.9 78
  200.0562 1.2 105
  201.0617 1 87
  202.0531 0.8 70
  203.0225 1.2 105
  203.0387 0.9 78
  203.0619 2.9 254
  204.0429 2.4 210
  205.0391 6.9 604
  205.0804 0.7 61
  206.0612 0.5 43
  207.0525 0.4 35
  209.0697 0.5 43
  210.0647 1.5 131
  211.0458 0.4 35
  211.0871 0.7 61
  212.0605 0.4 35
  213.0625 0.5 43
  214.0685 0.7 61
  215.0601 1 87
  216.0578 1.1 96
  217.0402 1 87
  218.0277 0.5 43
  218.0556 0.7 61
  219.0555 2.6 227
  221.0738 0.6 52
  223.082 0.7 61
  224.0811 1.8 157
  225.0846 0.9 78
  227.0664 0.5 43
  231.0213 0.6 52
  231.0575 1.5 131
  238.092 0.7 61
  243.0809 0.8 70
  252.115 0.7 61
  253.1182 0.8 70
  272.0485 0.7 61
//