ACCESSION: MSBNK-BAFG-CSL2311109057
RECORD_TITLE: Ofloxacin; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0uka-1900000000-fccf567bf6419bb97cb1
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
  42.0476 2.4 180
  51.032 0.4 30
  58.0723 1.6 120
  70.0717 1.3 97
  72.0839 0.6 45
  74.0212 1.1 82
  75.0281 4.1 307
  76.0234 0.9 67
  76.0416 0.5 37
  77.0424 1.7 127
  78.0369 1.1 82
  80.0547 0.4 30
  81.019 0.7 52
  83.0331 1.2 90
  87.0319 0.4 30
  89.0424 1.6 120
  90.0371 1.2 90
  91.057 1.4 105
  93.0168 1.2 90
  94.0229 0.7 52
  95.0318 4.5 338
  96.0305 2.4 180
  97.034 0.7 52
  100.02 1.8 135
  101.0416 1.9 142
  102.0367 4.7 353
  103.0404 1.1 82
  103.0528 1 75
  104.0153 0.9 67
  104.0516 3.2 240
  106.0256 0.4 30
  107.0296 2.6 195
  108.03 1.9 142
  109.0349 0.5 37
  109.0465 1.3 97
  110.0405 1 75
  113.0394 1 75
  114.0362 1.3 97
  115.0543 2.7 202
  116.0519 2.6 195
  117.0467 1.7 127
  117.0613 0.4 30
  118.0556 0.4 30
  120.0256 1.7 127
  120.0387 1 75
  121.0337 2 150
  122.0405 13.3 999
  123.0251 1.2 90
  123.0485 2.6 195
  124.0212 0.5 37
  124.055 0.5 37
  126.0336 0.6 45
  127.0313 0.8 60
  127.0416 0.5 37
  128.0486 3.3 247
  129.046 2.2 165
  129.062 0.5 37
  130.0305 1.8 135
  130.0661 0.9 67
  131.0627 0.5 37
  132.027 1.3 97
  132.0448 1 75
  133.0452 3.6 270
  134.0415 4 300
  135.0465 3.1 232
  136.0193 0.6 45
  136.0566 0.8 60
  137.028 0.8 60
  137.0447 0.8 60
  138.0341 2.1 157
  140.0503 1.4 105
  141.045 1 75
  141.0561 0.8 60
  142.0527 1.3 97
  143.0598 1.8 135
  144.0447 0.5 37
  145.0393 2.3 172
  146.0413 2 150
  146.0645 0.4 30
  147.0374 4.6 345
  147.0641 0.4 30
  148.0224 2.1 157
  148.053 2.6 195
  149.0281 0.4 30
  149.0522 1.4 105
  150.0343 6.4 480
  150.0577 0.5 37
  151.0408 5.3 398
  152.0391 3.1 232
  153.0425 0.5 37
  154.0401 0.4 30
  154.0691 0.9 67
  155.0599 2.2 165
  156.0651 2.2 165
  157.0382 3 225
  157.0787 0.5 37
  158.0242 2.2 165
  158.0442 0.5 37
  159.0487 2.1 157
  160.0549 3 225
  161.0509 2.3 172
  162.0354 1.6 120
  162.0619 0.9 67
  163.0311 1.2 90
  163.0449 0.7 52
  163.0639 0.5 37
  164.0486 1.2 90
  165.0476 4 300
  166.0314 1 75
  166.0536 0.5 37
  167.0645 0.9 67
  168.0622 1.1 82
  169.0764 1.4 105
  170.056 1.4 105
  171.055 2.1 157
  172.0576 0.8 60
  173.0509 0.7 52
  174.0329 0.7 52
  174.0629 0.6 45
  175.0382 1.5 112
  175.0626 0.9 67
  176.015 0.5 37
  176.0484 1.3 97
  177.0429 0.5 37
  177.0547 0.5 37
  178.0298 1.7 127
  178.0567 0.5 37
  179.0362 2.8 210
  179.0591 0.7 52
  180.0436 0.9 67
  181.0612 0.6 45
  182.0712 0.7 52
  183.054 0.9 67
  185.0369 1.4 105
  185.063 0.7 52
  186.0602 0.6 45
  187.0309 0.4 30
  187.064 0.7 52
  188.0392 0.7 52
  188.0517 1 75
  189.0454 1.4 105
  190.0322 0.5 37
  190.0539 0.7 52
  191.0585 0.6 45
  192.0473 0.7 52
  193.0381 1.3 97
  194.0483 3.3 247
  195.0545 0.5 37
  195.0932 0.6 45
  198.063 0.4 30
  199.0457 0.4 30
  200.0555 0.6 45
  201.0497 0.7 52
  202.0566 0.6 45
  203.0317 0.7 52
  203.0597 2.1 157
  204.0323 0.4 30
  204.0449 0.5 37
  205.0397 4.2 315
  205.079 0.4 30
  209.068 0.6 45
  210.0683 0.7 52
  215.0627 0.7 52
  217.0492 0.5 37
  217.0705 0.5 37
  219.058 1.3 97
  221.0703 0.5 37
  222.0874 0.6 45
  224.0795 0.8 60
  231.0545 1 75
//