ACCESSION: MSBNK-Athens_Univ-AU103303
RECORD_TITLE: Ofloxacin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1033

CH$NAME: Ofloxacin
CH$NAME: 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₀FN₃O₄
CH$EXACT_MASS: 361.1437843
CH$SMILES: CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
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$LINK: CHEBI 7731
CH$LINK: KEGG C07321
CH$LINK: PUBCHEM CID:4583
CH$LINK: INCHIKEY GSDSWSVVBLHKDQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4422
CH$LINK: COMPTOX DTXSID3041085

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.203 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 362.1513
MS$FOCUSED_ION: PRECURSOR_M/Z 362.1511
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03xr-0089000000-85a606a8b7027bcd2451
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  205.0404 C10H6FN2O2+ 4 205.0408 -1.89
  205.0762 C14H9N2+ 4 205.076 1.09
  219.0562 C11H8FN2O2+ 4 219.0564 -0.94
  221.0714 C14H9N2O+ 4 221.0709 2.17
  233.0716 C12H10FN2O2+ 4 233.0721 -2.12
  241.0968 C14H13N2O2+ 4 241.0972 -1.48
  247.0869 C16H11N2O+ 4 247.0866 1.17
  261.1032 C14H15NO4+ 3 261.0996 13.87
  262.1064 C13[13]CH15NO4+ 1 262.1035 11.03
  263.1086 C12[13]C2H15NO4+ 1 263.1068 6.95
  270.1232 C15H16N3O2+ 5 270.1237 -1.78
  273.1023 C18H13N2O+ 3 273.1022 0.1
  298.1544 C17H20N3O2+ 3 298.155 -1.92
  301.1219 C16H16FN3O2+ 3 301.1221 -0.61
  316.1099 C18H17FO4+ 2 316.1105 -1.92
  316.1452 C17H19FN3O2+ 2 316.1456 -1.28
  317.1482 C16[13]CH19FN3O2+ 1 317.1495 -4.02
  318.1614 C17H21FN3O2+ 1 318.1612 0.48
  319.1644 C16[13]CH21FN3O2+ 1 319.1651 -2.2
  320.1667 C15[13]C2H21FN3O2+ 1 320.1685 -5.74
  344.1404 C18H19FN3O3+ 1 344.1405 -0.35
  345.1434 C17[13]CH19FN3O3+ 1 345.1444 -2.79
  362.151 C18H21FN3O4+ 1 362.1511 -0.14
  363.1543 C17[13]CH21FN3O4+ 1 363.155 -1.94
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  205.0404 5316 5
  205.0762 6000 6
  219.0562 10828 11
  221.0714 16656 18
  233.0716 18496 20
  241.0968 7684 8
  247.0869 20588 22
  261.1032 910040 999
  262.1064 116936 128
  263.1086 9552 10
  270.1232 10212 11
  273.1023 8672 9
  298.1544 9696 10
  301.1219 6900 7
  316.1099 5496 6
  316.1452 48704 53
  317.1482 9876 10
  318.1614 721672 792
  319.1644 115264 126
  320.1667 11552 12
  344.1404 46476 51
  345.1434 9900 10
  362.151 145332 159
  363.1543 30344 33
//