ACCESSION: MSBNK-BAFG-CSL2311109048
RECORD_TITLE: Ofloxacin; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0fi1-6900000000-c5f97fba129caeee76ad
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  42.0458 1.4 196
  51.0316 0.8 112
  57.0198 0.5 70
  58.0739 0.9 126
  70.0269 0.7 98
  74.0208 3 422
  75.0135 0.7 98
  75.0279 7.1 999
  76.0237 2.2 309
  77.0433 1.8 253
  78.0406 1.5 211
  81.0188 2 281
  82.0202 1.1 154
  82.0666 0.5 70
  83.0328 2.1 295
  87.0249 0.9 126
  88.0268 0.8 112
  89.0419 2.5 351
  90.0373 1.3 182
  91.0555 0.5 70
  93.0163 1.4 196
  94.0217 1.5 211
  95.0317 4.8 675
  96.0275 2.2 309
  97.0062 0.5 70
  97.0349 1.1 154
  98.0161 0.6 84
  99.0138 1.7 239
  100.0192 4.4 619
  101.0398 1.8 253
  102.0351 4 562
  103.0462 0.8 112
  104.0151 0.5 70
  104.0506 2 281
  105.0142 0.7 98
  106.0219 0.6 84
  107.0297 4.1 576
  108.0284 1.3 182
  109.0357 0.9 126
  110.042 0.8 112
  113.0391 1.1 154
  114.0348 1.4 196
  115.0375 0.7 98
  115.0561 0.7 98
  116.0497 0.7 98
  117.0447 0.4 56
  117.057 0.5 70
  118.0295 0.5 70
  119.0261 0.9 126
  120.0251 1.1 154
  120.0378 0.9 126
  121.0305 0.8 112
  122.0406 5.2 731
  123.0353 0.5 70
  123.0471 0.6 84
  126.0365 0.7 98
  127.0343 0.5 70
  127.0534 0.6 84
  128.0499 1.9 267
  129.0433 1.5 211
  130.0314 0.7 98
  131.0239 0.5 70
  132.0249 1.1 154
  133.0443 1.9 267
  134.042 0.6 84
  135.0464 1.6 225
  137.0483 0.7 98
  141.0437 0.6 84
  142.055 0.6 84
  145.0418 0.4 56
  146.0391 1.2 168
  147.034 0.4 56
  148.0512 0.7 98
  150.0356 0.8 112
  151.0429 1 140
  152.0387 0.9 126
  155.0574 0.7 98
  156.0396 0.8 112
  157.0466 0.4 56
  158.041 0.6 84
  159.0441 0.7 98
  160.0519 0.5 70
  164.0476 0.6 84
  165.0499 0.7 98
//