ACCESSION: MSBNK-MSSJ-MSJ00030
RECORD_TITLE: Ofloxacin; LC-ESI-ITFT; MS; Positive; CE 20 V
DATE: 2016.01.19 (Created 2014.07.24)
AUTHORS: CASMI2013 organizers
LICENSE: CC BY-SA
COPYRIGHT: Mass Spectrometry Society of Japan
COMMENT: CASMI2013 Challenge_16 MS1 data, retention time = 3.7 min

CH$NAME: Ofloxacin
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₁₈H₂₀FN₃O₄
CH$EXACT_MASS: 361.14378
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$LINK: CHEMSPIDER 4422
CH$LINK: PUBCHEM CID:4583
CH$LINK: INCHIKEY GSDSWSVVBLHKDQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3041085

AC$INSTRUMENT: Dionex U3000 and Exactive Orbitrap (Thermofisher Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: MASS_ACCURACY 10 ppm
AC$CHROMATOGRAPHY: COLUMN_NAME L-column 2 ODS
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 5 min, a linear increase from 10% to 100% B 5 to 10 min, hold at 100% B and 10 to 15 min, equilibration at 10% B
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 mL/min
AC$CHROMATOGRAPHY: SOLVENT A methanol containing 2 mM formate
AC$CHROMATOGRAPHY: SOLVENT B water containing 2 mM formate

PK$SPLASH: splash10-02t9-5119000000-4b2d5bb992ab6e793c4f
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  55.05485 1377 60
  65.03922 1830 80
  67.05487 1964 86
  69.03413 1302 57
  69.07052 4040 176
  79.05487 3852 168
  81.07052 4768 208
  91.05488 1859 81
  95.0498 2644 115
  95.08618 1616 70
  97.06544 4327 188
  149.024 3284 143
  197.5857 4203 183
  225.04389 2586 113
  261.10446 2474 108
  299.06294 1640 71
  318.16252 22934 999
  319.16586 3708 162
  362.15249 16428 716
  363.15588 2814 123
//