ACCESSION: MSBNK-BAFG-CSL2311109053
RECORD_TITLE: Ofloxacin; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-004i-9300000000-c6be37047c6dd279d09e
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  42.0468 1.5 172
  51.0341 1.6 183
  57.0205 1.5 172
  58.0714 0.4 45
  70.0267 1.2 137
  73.0156 1 114
  74.0203 6.5 746
  75.0125 0.7 80
  75.0281 8.7 999
  76.0215 3 344
  77.0417 1.6 183
  78.0379 0.9 103
  81.0168 1.9 218
  83.033 1.1 126
  86.0145 0.7 80
  87.0248 1.3 149
  88.0253 0.5 57
  89.0394 1.1 126
  93.0159 1.5 172
  94.0199 0.6 68
  94.028 0.5 57
  95.0312 1.8 206
  96.0275 0.9 103
  96.0399 0.7 80
  98.0176 1.2 137
  99.0125 2.8 321
  100.0207 2.9 333
  101.0387 1.2 137
  102.0372 1 114
  104.0507 0.9 103
  105.0113 0.7 80
  107.0312 3.1 355
  108.0253 0.6 68
  108.0393 0.4 45
  113.0402 0.6 68
  114.0345 0.9 103
  115.0578 0.5 57
  120.0327 0.5 57
  121.0333 0.5 57
  122.0387 1.5 172
  126.0354 0.5 57
  128.0525 0.7 80
  133.0427 0.6 68
  158.043 0.5 57
//