MassBank Record: MSBNK-MSSJ-MSJ00030
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
//