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MassBank Record: WA002703

Hydroxyfloctafenine; LC-ESI-Q; MS; NEG; 30 V

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

ACCESSION: WA002703
RECORD_TITLE: Hydroxyfloctafenine; LC-ESI-Q; MS; NEG; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Hydroxyfloctafenine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H17F3N2O5
CH$EXACT_MASS: 422.10896
CH$SMILES: OCC(O)COC(=O)c(c3)c(ccc(O)3)Nc(c2)c(c1)c(nc2)c(cc1)C(F)(F)F
CH$IUPAC: InChI=1S/C20H17F3N2O5/c21-20(22,23)15-3-1-2-13-17(6-7-24-18(13)15)25-16-5-4-11(27)8-14(16)19(29)30-10-12(28)9-26/h1-8,12,26-28H,9-10H2,(H,24,25)
CH$LINK: CAS 56047-11-1
CH$LINK: INCHIKEY RBFYACKGKXTHMK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10971419

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 12.570 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 30 V

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

PK$SPLASH: splash10-00di-0000900000-3dfad466964e5fa3212a
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  347 67 67
  348 24 24
  421 999 999
  422 215 215
  423 31 31
  457 129 129
  458 35 35
  459 51 51
  467 20 20
//

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