ACCESSION: MSBNK-Athens_Univ-AU103304
RECORD_TITLE: Ofloxacin; LC-ESI-QTOF; MS2; CE: 40 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 4.236 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$FOCUSED_ION: BASE_PEAK 362.1507
MS$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$SPLASH: splash10-03di-0091000000-b2d02f03e7392978f107
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  178.0286 C12H4NO+ 5 178.0287 -1.06
  179.0365 C12H5NO+ 5 179.0366 -0.35
  180.0435 C12H6NO+ 5 180.0444 -4.99
  192.045 C10H7FNO2+ 5 192.0455 -2.93
  193.0399 C12H5N2O+ 3 193.0396 1.58
  194.024 C12H4NO2+ 4 194.0237 1.53
  194.0469 C12H6N2O+ 3 194.0475 -3.09
  194.0588 C13H8NO+ 5 194.06 -6.2
  199.0488 C11H7N2O2+ 2 199.0502 -7.19
  202.0651 C15H8N+ 6 202.0651 -0.07
  203.0604 C14H7N2+ 4 203.0604 -0.02
  204.0444 C14H6NO+ 5 204.0444 0.1
  205.0397 C10H6FN2O2+ 4 205.0408 -5.1
  205.0764 C14H9N2+ 4 205.076 1.9
  206.0449 C9[13]CH6FN2O2+ 1 206.0447 1.04
  217.0399 C14H5N2O+ 4 217.0396 1.41
  218.0561 C10H8N3O3+ 6 218.056 0.29
  219.0556 C16H8F+ 4 219.0605 -22.04
  220.062 C15[13]CH8F+ 1 220.0644 -10.77
  221.0712 C14H9N2O+ 4 221.0709 1.25
  222.0744 C13[13]CH9N2O+ 1 222.0748 -1.8
  233.0717 C12H10FN2O2+ 4 233.0721 -1.45
  234.0777 C11[13]CH10FN2O2+ 1 234.076 7.4
  241.0962 C14H13N2O2+ 3 241.0972 -3.99
  244.0772 C14H11FNO2+ 5 244.0768 1.43
  245.0717 C13H10FN2O2+ 4 245.0721 -1.64
  247.0865 C16H11N2O+ 4 247.0866 -0.17
  248.0903 C15[13]CH11N2O+ 1 248.0905 -0.9
  253.1213 C15H15N3O+ 6 253.121 1.34
  261.103 C14H15NO4+ 3 261.0996 13.07
  262.1062 C13[13]CH15NO4+ 1 262.1035 10.6
  263.1085 C12[13]C2H15NO4+ 1 263.1068 6.48
  268.1076 C15H14N3O2+ 5 268.1081 -1.77
  268.1431 C16H18N3O+ 7 268.1444 -4.93
  270.1227 C15H16N3O2+ 6 270.1237 -3.74
  273.1026 C18H13N2O+ 3 273.1022 1.16
  275.1187 C15H16FN2O2+ 3 275.119 -1.15
  298.1535 C17H20N3O2+ 3 298.155 -4.88
  301.0858 C15H12FN3O3+ 3 301.0857 0.31
  301.1215 C16H16FN3O2+ 3 301.1221 -1.92
  316.1085 C16H15FN3O3+ 2 316.1092 -2.25
  316.1451 C17H19FN3O2+ 2 316.1456 -1.49
  318.1609 C17H21FN3O2+ 1 318.1612 -1.15
  319.1632 C16[13]CH21FN3O2+ 1 319.1651 -6.15
  344.1394 C18H19FN3O3+ 1 344.1405 -3.25
  362.1511 C18H21FN3O4+ 1 362.1511 0.16
  363.1535 C17[13]CH21FN3O4+ 1 363.155 -4.15
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  178.0286 8600 9
  179.0365 17000 19
  180.0435 5492 6
  192.045 6440 7
  193.0399 11832 13
  194.024 6044 6
  194.0469 5412 6
  194.0588 5128 5
  199.0488 10452 11
  202.0651 6408 7
  203.0604 4500 5
  204.0444 5088 5
  205.0397 30260 34
  205.0764 31280 35
  206.0449 4892 5
  217.0399 5380 6
  218.0561 4732 5
  219.0556 66696 76
  220.062 16304 18
  221.0712 98944 113
  222.0744 11648 13
  233.0717 26876 30
  234.0777 5368 6
  241.0962 11628 13
  244.0772 4536 5
  245.0717 8872 10
  247.0865 31740 36
  248.0903 5592 6
  253.1213 4972 5
  261.103 870960 999
  262.1062 111008 127
  263.1085 10216 11
  268.1076 7268 8
  268.1431 4464 5
  270.1227 7776 8
  273.1026 13396 15
  275.1187 5756 6
  298.1535 4540 5
  301.0858 9044 10
  301.1215 15124 17
  316.1085 8712 9
  316.1451 16624 19
  318.1609 54520 62
  319.1632 11628 13
  344.1394 15688 17
  362.1511 41052 47
  363.1535 9096 10
//