MassBank Record: WA001468



 Floctafenine; LC-ESI-Q; MS; POS; 90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA001468
RECORD_TITLE: Floctafenine; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: Floctafenine CH$COMPOUND_CLASS: N/A CH$FORMULA: C20H17F3N2O4 CH$EXACT_MASS: 406.11404 CH$SMILES: OCC(O)COC(=O)c(c3)c(ccc3)Nc(c2)c(c1)c(nc2)c(cc1)C(F)(F)F CH$IUPAC: InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25) CH$LINK: CAS 23779-99-9
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 15.100 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: SAMPLING_CONE 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-000b-0094000000-356c83bf8cde6a27a371 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 118 8 8 155 12 12 177 16 16 190 8 8 197 12 12 217 55 55 218 27 27 219 8 8 220 8 8 227 12 12 229 8 8 245 43 43 246 12 12 247 63 63 248 16 16 266 24 24 267 415 415 268 82 82 269 12 12 273 20 20 275 118 118 276 24 24 285 20 20 286 12 12 293 16 16 295 999 999 296 180 180 297 20 20 308 27 27 309 8 8 313 321 321 314 59 59 315 63 63 316 12 12 336 588 588 337 121 121 338 12 12 407 12 12 //