ACCESSION: MSBNK-BAFG-CSL2311109058
RECORD_TITLE: Ofloxacin; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 5.185 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$SPLASH: splash10-0zou-0940000000-8fd86952bd58faec36aa
PK$NUM_PEAK: 238
PK$PEAK: m/z int. rel.int.
  42.0432 1 52
  56.0613 0.8 41
  58.0712 2 104
  70.072 3 156
  72.0861 3.6 188
  74.0183 0.5 26
  75.027 0.9 47
  78.0391 0.5 26
  82.0711 1.1 57
  83.0334 0.6 31
  89.0381 0.8 41
  90.0363 0.5 26
  91.0553 0.4 20
  95.0314 1.9 99
  96.0249 0.5 26
  96.0334 0.6 31
  97.0811 0.5 26
  100.0195 0.5 26
  101.0384 0.9 47
  102.0355 2.8 146
  103.046 0.5 26
  104.0139 0.5 26
  104.0502 1.7 88
  107.0309 0.8 41
  109.0458 1 52
  110.0416 0.5 26
  115.0475 0.4 20
  115.0596 0.9 47
  116.0504 2.6 135
  117.0484 0.7 36
  117.061 0.6 31
  118.0662 0.8 41
  120.0253 0.7 36
  121.0335 1.2 62
  122.0411 12.2 638
  123.0462 2 104
  124.023 0.7 36
  124.0554 0.6 31
  127.031 0.5 26
  128.0501 1.8 94
  129.0463 1.7 88
  129.064 0.5 26
  130.0303 2.6 135
  130.0636 1.2 62
  132.0438 2.1 109
  133.0448 1.9 99
  134.0405 2 104
  135.0253 0.5 26
  135.0471 1.8 94
  136.0605 0.7 36
  137.0257 0.6 31
  137.0497 1.1 57
  138.037 1.3 67
  140.0501 1.1 57
  141.0521 1.3 67
  142.0527 0.6 31
  142.0676 0.9 47
  143.0246 0.8 41
  143.0621 1.8 94
  144.0468 0.9 47
  144.0795 0.4 20
  145.0414 2 104
  145.0782 0.5 26
  146.0571 2.3 120
  147.0375 4.1 214
  148.0198 1.1 57
  148.0552 3.6 188
  149.0548 2.3 120
  150.0354 11.5 601
  151.0422 8.4 439
  152.0451 1.9 99
  153.0499 1.1 57
  154.0492 0.5 26
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  156.0662 1.7 88
  157.0393 2.9 151
  157.0695 0.7 36
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  158.0528 0.7 36
  159.0499 1.7 88
  160.0549 5 261
  161.0514 2.6 135
  162.0348 1.5 78
  162.0622 2.1 109
  163.0388 2 104
  163.0645 1.1 57
  164.0501 2.8 146
  165.045 6.3 329
  166.0284 0.7 36
  166.0579 1.3 67
  167.0699 0.7 36
  168.0792 0.7 36
  169.0471 0.4 20
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  170.052 0.6 31
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  170.0828 0.6 31
  171.0555 6.4 334
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  175.0699 0.9 47
  176.0161 1.4 73
  176.0451 2.1 109
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  177.0517 2 104
  178.0284 6.4 334
  178.0578 0.7 36
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  179.038 13.4 700
  179.0622 1.4 73
  180.045 2.4 125
  180.0722 0.6 31
  182.0648 0.9 47
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  185.074 1.4 73
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  187.0322 1.5 78
  187.0631 0.7 36
  188.051 5.8 303
  188.0785 0.4 20
  189.0461 2.7 141
  189.0654 0.7 36
  190.0317 1.3 67
  190.0546 1.7 88
  191.0346 0.8 41
  191.0628 1.4 73
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  192.0454 5.6 292
  193.0394 6.6 345
  194.0488 13.2 690
  195.0571 1.6 83
  195.0798 0.4 20
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  197.0991 0.7 36
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  199.0304 0.4 20
  199.0514 2.1 109
  199.0742 0.7 36
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  202.0625 1.4 73
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  203.0319 2.9 151
  203.061 6.9 360
  204.0444 4.6 240
  204.0708 0.6 31
  205.0402 19.1 999
  205.0746 2.1 109
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  280.0632 0.4 20
  286.0561 2.7 141
  301.0922 1.1 57
//