MassBank Record: MSBNK-MSSJ-MSJ00031
ACCESSION: MSBNK-MSSJ-MSJ00031
RECORD_TITLE: Ofloxacin; LC-ESI-ITFT; MS; Positive; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-03di-0090000000-f2f1c9e1a8ce2e1d2d9d
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
58.06577 2118 118
70.06578 1435 80
82.0658 117 7
84.08145 231 13
122.04078 201 11
169.03549 251 14
178.03072 237 13
179.03857 250 14
193.04172 467 26
194.02574 569 32
199.05114 341 19
205.04175 2069 115
219.05744 2438 136
221.07309 3911 217
227.02321 2591 144
233.07312 590 33
245.07316 344 19
247.08881 838 47
255.10134 159 9
261.10451 17965 999
262.10788 2394 133
267.00025 1017 57
268.97954 272 15
270.12484 212 12
273.10457 321 18
283.03165 554 31
301.12336 415 23
318.1626 970 54
362.1526 1985 110
363.15598 368 20
//