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MassBank Record: WA002700

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

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

ACCESSION: WA002700
RECORD_TITLE: Hydroxyfloctafenine; 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$NAME: Hydroxyfloctafenine
CH$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 POSITIVE
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 60 V

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

PK$SPLASH: splash10-01x0-0009200000-59af4c07398512e3e6b9
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  289 27 27
  307 16 16
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  311 509 509
  312 102 102
  313 12 12
  329 407 407
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  331 999 999
  332 188 188
  333 20 20
  349 129 129
  350 31 31
  352 345 345
  353 78 78
  363 24 24
  405 20 20
  423 576 576
  424 125 125
  425 20 20
//

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