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MassBank Record: WA001470

Floctafenine; LC-ESI-Q; MS; POS; 60 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA001470
RECORD_TITLE: Floctafenine; LC-ESI-Q; MS; POS; 60 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 60 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-014i-0029100000-b44921337e4cede06e0e
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  267 16 16
  273 16 16
  293 8 8
  295 345 345
  296 63 63
  297 8 8
  313 141 141
  314 12 12
  315 999 999
  316 188 188
  317 20 20
  333 35 35
  336 255 255
  337 55 55
  347 8 8
  389 12 12
  407 192 192
  408 39 39
  409 8 8
//

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