ACCESSION: MSBNK-MSSJ-MSJ00034
RECORD_TITLE: Ofloxacin; LC-ESI-QQ; MS2; [M+H]+; 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 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 A methanol containing 2 mM formate
AC$CHROMATOGRAPHY: SOLVENT B water containing 2 mM formate

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
//