ACCESSION: MSBNK-BAFG-CSL2311109047
RECORD_TITLE: Ofloxacin; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0zos-4900000000-9ef325057c11b0dbf94c
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  42.0462 2.1 287
  51.034 1 136
  58.0736 0.7 95
  70.0307 0.5 68
  72.0852 0.4 54
  73.0176 0.4 54
  74.0217 2.3 314
  75.0278 6.8 930
  76.0215 1.4 191
  76.0349 0.7 95
  77.0432 1.9 260
  78.0384 1.3 177
  80.0535 0.5 68
  81.0176 1.5 205
  82.0259 0.6 82
  83.0342 2 273
  87.0261 0.8 109
  88.0208 1 136
  89.0407 2.8 383
  90.037 1.4 191
  93.0155 1.4 191
  94.0251 1.1 150
  95.0317 5.4 738
  96.0264 2.6 355
  96.039 0.7 95
  97.0113 0.8 109
  97.0359 1.6 218
  99.0107 0.5 68
  99.0235 0.8 109
  100.0208 3.2 437
  101.0377 1.8 246
  102.0359 3.7 506
  103.0457 0.8 109
  104.0511 2.4 328
  107.0308 4.8 656
  108.0282 1.4 191
  109.0396 1.6 218
  110.0425 0.7 95
  113.0381 0.6 82
  114.0352 2 273
  115.0501 2.4 328
  116.0522 1.5 205
  117.0523 1.9 260
  118.0272 0.6 82
  118.0583 0.7 95
  119.0247 0.7 95
  120.0323 2.4 328
  121.034 1.7 232
  122.0414 7.3 999
  123.0294 0.7 95
  123.0454 1.5 205
  125.0395 0.7 95
  126.035 1.1 150
  127.0449 0.8 109
  128.0496 1.9 260
  129.0463 1.9 260
  130.0332 1 136
  130.0647 0.7 95
  132.0235 0.9 123
  132.0435 0.4 54
  133.0447 1.9 260
  134.0413 1.9 260
  135.0477 2.2 301
  136.0237 0.5 68
  137.0539 0.9 123
  138.0378 0.6 82
  140.0506 1.3 177
  141.0493 1.2 164
  142.0557 1.3 177
  143.0571 0.4 54
  144.0469 0.6 82
  145.043 0.6 82
  146.0375 1.4 191
  147.0432 2 273
  148.02 0.6 82
  148.0558 1.6 218
  149.0498 0.7 95
  150.0354 1.4 191
  151.0397 1.6 218
  152.0347 1 136
  153.0432 0.6 82
  154.0387 0.5 68
  154.0647 0.9 123
  155.0404 0.4 54
  155.0592 1.4 191
  156.066 0.7 95
  157.0399 0.8 109
  158.0386 0.7 95
  159.0502 0.8 109
  160.0594 0.6 82
  161.0493 0.7 95
  164.0399 0.6 82
  165.0452 1.5 205
  166.058 0.5 68
  168.0699 0.6 82
  169.075 0.5 68
  172.056 0.5 68
  173.0574 0.4 54
  178.0281 0.4 54
  179.0246 0.5 68
  189.0438 0.9 123
  194.0417 0.5 68
  205.0406 0.5 68
//