MassBank Record: TY000065

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Albiflorin; LC-ESI-ITTOF; MS; [M+CH3COOH-H]-

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

ACCESSION: TY000065
RECORD_TITLE: Albiflorin; LC-ESI-ITTOF; MS; [M+CH3COOH-H]-
DATE: 2016.01.19 (Created 2008.10.27, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Albiflorin
CH$NAME: 7-Oxatricyclo[4.3.0.03,9]nonan-8-one, 9-[(benzoyloxy)methyl]-1-(beta-D-glucopyranosyloxy)-4-hydroxy-6-methyl-, (1R,3R,4R,6S)-
CH$NAME: 7-Oxatricyclo[4.3.0.03,9]nonan-8-one, 9-[(benzoyloxy)methyl]-1-(beta-D-glucopyranosyloxy)-4-hydroxy-6-methyl-, [1R-(1R*,4R*)]-
CH$COMPOUND_CLASS: Natural Product; Monoterpene glycoside
CH$FORMULA: C23H28O11
CH$EXACT_MASS: 480.16316
CH$SMILES: C[C@]12C[C@H]([C@@H]3C[C@]1([C@@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
CH$IUPAC: InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+,19-,21-,22-,23-/m0/s1
CH$LINK: CAS 39011-90-0
CH$LINK: NIKKAJI J17.010K
CH$LINK: PUBCHEM CID:24868421
CH$LINK: INCHIKEY QQUHMASGPODSIW-ICECTASOSA-N

AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan
AC$MASS_SPECTROMETRY: SCANNING_RANGE 100-2000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 625.500
AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN

MS$FOCUSED_ION: ION_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-000i-0000090000-101915dcecb9b0a7fcde
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  539.1751 170832 999
  542.1465 36631 214
//