ACCESSION: MSBNK-BAFG-CSL2311109051
RECORD_TITLE: Ofloxacin; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0umi-2900000000-bdeeab290134e3408fae
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
  42.0449 0.5 54
  56.0591 0.4 43
  58.0711 0.6 65
  70.0725 1.1 119
  72.0862 0.4 43
  74.0191 2.4 260
  75.0117 0.5 54
  75.0257 5.3 575
  76.0225 1.7 184
  77.0429 1.5 162
  78.041 1 108
  81.0188 1 108
  82.0703 0.7 76
  83.0311 1.6 173
  87.0282 0.6 65
  88.0245 1 108
  89.0394 2.1 228
  90.0364 1.3 141
  91.045 0.6 65
  93.0191 0.5 54
  94.0211 0.6 65
  94.0284 0.5 54
  95.0311 5.3 575
  96.0292 2.5 271
  97.0332 0.8 86
  100.0203 3 325
  101.0411 1.4 152
  102.0345 4.8 521
  103.0406 1 108
  103.0539 0.5 54
  104.0142 0.5 54
  104.0494 3.2 347
  107.0295 4.2 456
  108.028 1.9 206
  109.0402 0.6 65
  109.0501 0.4 43
  110.0411 1 108
  113.04 0.6 65
  114.0358 1.7 184
  115.0388 0.6 65
  115.0567 1.6 173
  116.0488 2.1 228
  117.0501 2 217
  118.0293 0.7 76
  118.0614 0.5 54
  119.0173 0.5 54
  120.0251 2.1 228
  121.0355 1.9 206
  122.0411 9.2 999
  123.0491 2.3 249
  125.0339 0.5 54
  126.0333 0.8 86
  126.0475 0.5 54
  127.0332 0.9 97
  127.0523 0.7 76
  128.05 2.1 228
  129.0438 3 325
  130.0324 1.3 141
  130.0669 0.6 65
  132.0249 1.4 152
  133.0464 3.9 423
  134.0401 2.7 293
  135.0276 0.5 54
  135.0467 2 217
  136.0203 0.5 54
  137.0529 1 108
  138.0334 1.4 152
  139.0465 0.6 65
  140.0482 1.5 162
  141.0441 0.8 86
  141.0553 1.3 141
  142.051 0.8 86
  142.0648 0.5 54
  143.064 1 108
  144.0443 0.8 86
  144.0685 0.4 43
  145.0433 0.4 43
  146.0398 1.5 162
  147.0364 2.1 228
  147.0479 0.6 65
  148.0236 1.1 119
  148.0563 2.8 304
  149.0504 1.2 130
  150.035 2.7 293
  151.043 2.9 314
  152.037 1.7 184
  152.0505 0.6 65
  154.068 0.7 76
  155.0591 1.9 206
  156.048 0.5 54
  157.0412 1.7 184
  158.0241 1 108
  158.0435 0.8 86
  159.0474 1.7 184
  160.0445 0.4 43
  160.0589 0.6 65
  161.0556 1.6 173
  162.029 0.5 54
  162.0411 0.7 76
  163.0273 0.5 54
  163.0575 0.4 43
  164.0501 0.6 65
  165.0432 2.5 271
  166.0358 1 108
  167.067 0.5 54
  168.0704 0.6 65
  169.0746 0.8 86
  170.0567 0.9 97
  171.0591 0.4 43
  172.0571 1.1 119
  174.053 0.4 43
  175.0269 0.5 54
  175.0403 0.8 86
  176.0444 0.8 86
  178.0339 0.7 76
  179.0226 0.6 65
  179.0433 0.6 65
  180.0489 0.5 54
  182.0716 1 108
  183.0555 0.7 76
  185.0669 0.6 65
  186.0612 0.4 43
  188.0459 0.5 54
  189.0479 0.5 54
  193.0353 0.6 65
  194.0463 1.2 130
  197.0733 0.5 54
  204.0471 0.9 97
  205.0401 1.6 173
  218.0405 0.6 65
//