ACCESSION: MSBNK-BAFG-CSL2311109044
RECORD_TITLE: Ofloxacin; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-00b9-9600000000-36494b084933e1b5f831
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  42.0475 1.2 171
  51.0331 1 142
  57.0234 1 142
  58.0763 0.4 57
  70.0268 0.6 85
  73.0119 0.9 128
  74.0212 5 713
  75.0154 1.1 156
  75.0285 7 999
  76.023 2.4 342
  77.044 0.9 128
  78.037 0.6 85
  81.017 2.5 356
  82.0117 0.4 57
  83.0325 1.4 199
  86.0171 0.5 71
  87.0239 0.8 114
  88.0188 0.7 99
  88.0318 0.6 85
  89.0427 1.3 185
  90.0368 0.6 85
  91.051 0.6 85
  93.0171 1.4 199
  94.0186 0.8 114
  94.0272 0.5 71
  95.0315 2.1 299
  96.027 0.9 128
  96.0399 0.6 85
  97.0325 0.6 85
  98.0203 0.5 71
  99.0136 2.4 342
  100.02 3.2 456
  101.0414 1.1 156
  102.0362 1 142
  102.0444 0.7 99
  104.0531 1.3 185
  105.0135 0.5 71
  107.0297 3.2 456
  108.0363 1 142
  109.0431 0.9 128
  110.0399 0.7 99
  113.0381 0.9 128
  114.0342 1.3 185
  115.0474 1.2 171
  117.0462 0.4 57
  120.0281 0.9 128
  120.0408 0.6 85
  121.0323 0.6 85
  122.0413 2.2 313
  126.0364 0.6 85
  128.0491 0.6 85
  129.0498 0.7 99
  131.0299 0.5 71
  132.0223 0.7 99
  133.0507 0.4 57
  134.0396 0.4 57
  135.0496 0.6 85
  139.0502 0.7 99
  140.0505 0.9 128
  141.0493 0.5 71
  142.059 0.4 57
  147.0365 0.5 71
  148.0476 0.5 71
  150.0283 0.5 71
//