ACCESSION: MSBNK-Waters-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: CC BY-NC

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$LINK: CAS 23779-99-9
CH$LINK: INCHIKEY APQPGQGAWABJLN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8057695

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 15.100 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
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
//