ACCESSION: MSBNK-BAFG-CSL2311109055
RECORD_TITLE: Ofloxacin; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 5.185 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$SPLASH: splash10-0mtc-0790000000-016f093c3bd52646877f
PK$NUM_PEAK: 219
PK$PEAK: m/z int. rel.int.
  42.0467 0.6 31
  56.0588 0.5 26
  58.0739 2.2 116
  70.0713 3.3 175
  72.086 3.7 196
  82.0698 1.1 58
  95.0318 0.6 31
  97.0793 0.5 26
  102.0349 1 53
  104.0506 0.7 37
  115.0554 0.9 47
  116.0506 1.1 58
  117.0617 0.6 31
  118.0665 0.4 21
  122.0395 6.7 356
  123.0463 1 53
  128.0509 0.8 42
  129.045 0.6 31
  130.0304 1.2 63
  130.0674 0.4 21
  132.0435 0.7 37
  133.0443 0.5 26
  134.0415 1 53
  135.0475 0.7 37
  136.0589 0.6 31
  137.0518 0.8 42
  138.0337 1 53
  140.049 1 53
  142.062 0.5 26
  143.0622 0.6 31
  144.0452 0.5 26
  144.0731 0.6 31
  145.0374 0.6 31
  145.0515 0.4 21
  146.0578 1.1 58
  147.0389 1 53
  147.0538 0.6 31
  148.0174 0.6 31
  148.0547 2 106
  149.0557 0.7 37
  149.0661 0.4 21
  150.0351 6.9 366
  151.0436 3.7 196
  152.0462 1.1 58
  154.0624 0.7 37
  155.0621 1.1 58
  156.0444 1 53
  156.0722 0.6 31
  157.0396 1.2 63
  157.0792 0.7 37
  158.0242 3.2 170
  158.0603 0.7 37
  159.0541 0.5 26
  160.0568 2.9 154
  161.0528 0.8 42
  162.0342 1.4 74
  162.0617 0.9 47
  163.0398 1.3 69
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  165.0442 3.4 180
  166.0282 0.5 26
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  170.0601 1 53
  171.0562 4.4 233
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  204.0862 0.6 31
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//