MassBank Record: MSJ00034



 Ofloxacin; LC-ESI-QQ; MS2; [M+H]+; CE 40 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00034
RECORD_TITLE: Ofloxacin; LC-ESI-QQ; MS2; [M+H]+; CE 40 V
DATE: 2016.01.19 (2014.07.24)
AUTHORS: , CASMI2013 organizers
LICENSE: CC BY-SA
COPYRIGHT: Mass Spectrometry Society of Japan
COMMENT: CASMI2013 Challenge_16 MS2 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$INSTRUMENT: Acquity UPLC and a Xevo TQ (Waters) AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V AC$MASS_SPECTROMETRY: IONIZATION ESI 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 methanol containing 2 mM formate (A)/water containing 2 mM formate (B)
MS$FOCUSED_ION: PRECURSOR_M/Z 362.15215 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-07r0-1590000000-4be12443c6e428a5b6b3 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 58 819797 166 70 1314334 266 72 530210 107 122 600505 121 150 869507 176 158 477586 96 160 318923 64 165 326440 66 171 628032 127 178 1166924 236 179 2457621 497 180 502624 102 188 495640 100 191 375310 76 192 702005 142 193 1355204 274 194 1155277 233 199 791691 160 200 307508 62 201 361818 73 202 333551 67 203 698231 141 204 733287 148 205 3807760 769 218 459912 93 219 2983398 603 220 430700 87 221 3745019 757 231 408624 83 233 528488 107 245 473722 96 247 531212 107 261 4944190 999 301 320741 65 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)