ACCESSION: MSBNK-BAFG-CSL2311109043
RECORD_TITLE: Ofloxacin; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0fi1-9800000000-1ffb46b5295cd32e29eb
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  42.0488 1.3 190
  51.0329 0.6 88
  56.0579 0.5 73
  57.021 0.8 117
  58.0737 0.4 58
  70.0273 0.8 117
  73.0133 0.5 73
  74.0202 3.9 572
  75.0153 0.8 117
  75.0282 6.8 999
  76.0223 2.1 308
  77.0435 1.6 235
  78.0393 0.8 117
  81.0182 1.8 264
  82.0234 0.4 58
  83.0334 1.4 205
  86.0198 0.5 73
  87.0258 0.6 88
  88.0211 0.6 88
  88.0342 0.4 58
  89.0413 1.5 220
  90.0367 0.7 102
  93.0152 1.3 190
  94.023 1.7 249
  95.0316 2.8 411
  96.0303 1.9 279
  97.0347 0.5 73
  99.0168 1.5 220
  100.019 3.2 470
  101.0398 1.5 220
  102.0372 1.9 279
  103.0436 0.5 73
  104.0514 1.2 176
  107.029 3.3 484
  108.0261 0.6 88
  108.0384 0.9 132
  109.0416 0.7 102
  113.03 0.5 73
  113.04 0.4 58
  114.0352 1.6 235
  115.0568 0.9 132
  116.0532 0.5 73
  117.051 0.8 117
  119.0155 0.4 58
  120.0281 1.1 161
  120.0445 0.7 102
  121.0342 0.8 117
  122.041 3 440
  123.0344 0.5 73
  126.0354 0.7 102
  127.0395 0.4 58
  128.0488 0.8 117
  129.0405 0.7 102
  130.0295 0.6 88
  132.0265 0.9 132
  133.0456 1.3 190
  134.038 1.1 161
  135.0457 0.4 58
  136.0227 0.4 58
  140.0486 1.3 190
  141.054 0.7 102
  146.0422 0.6 88
  147.0417 0.8 117
  148.0567 0.5 73
  152.0506 0.5 73
  158.037 0.7 102
  171.0465 0.4 58
//