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MassBank Record: WA001469

Floctafenine; LC-ESI-Q; MS; POS; 75 V

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

ACCESSION: WA001469
RECORD_TITLE: Floctafenine; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-000b-0089000000-9a40ddc4aa4bcbcf8bfe
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  245 24 24
  267 137 137
  268 27 27
  273 35 35
  274 8 8
  275 12 12
  286 8 8
  291 8 8
  293 16 16
  295 999 999
  296 192 192
  297 20 20
  313 337 337
  314 63 63
  315 376 376
  316 71 71
  317 8 8
  333 8 8
  336 611 611
  337 129 129
  338 12 12
  407 20 20
//

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