MassBank Record: TY000239

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Albiflorin; LC-ESI-ITTOF; MS2; [M+H]+

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

ACCESSION: TY000239
RECORD_TITLE: Albiflorin; LC-ESI-ITTOF; MS2; [M+H]+
DATE: 2016.01.19 (Created 2010.10.22, modified 2011.09.27)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Albiflorin
CH$NAME: (1R,3R,4R,6S,9S)-9-[(Benzoyloxy)methyl]-1-(beta-D-glucopyranosyloxy)-4-hydroxy-6-methyl-7-oxatricyclo[4.3.0.03,9]nonan-8-one
CH$COMPOUND_CLASS: Natural Product; monoterpen glycoside
CH$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$LINK: INCHIKEY QQUHMASGPODSIW-ICECTASOSA-N
CH$LINK: PUBCHEM CID:24868421

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000)
AC$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 10.148600 min
AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN

MS$FOCUSED_ION: BASE_PEAK 197.084800
MS$FOCUSED_ION: PRECURSOR_M/Z 481.166500

PK$SPLASH: splash10-0002-0903000000-093e6bc28aa2e1b9ad6b
PK$ANNOTATION: m/z type
  983 [M+Na]+
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  151.073400 41457.000000 18
  152.079000 9462.000000 4
  161.060200 313187.000000 140
  162.074000 82729.000000 37
  169.084800 20342.000000 9
  179.074600 481443.000000 215
  179.306100 13009.000000 6
  180.079000 120220.000000 54
  197.084800 2241283.000000 999
  197.206200 36494.000000 16
  197.327700 47547.000000 21
  197.516700 32882.000000 15
  198.084400 396694.000000 177
  199.086500 45872.000000 20
  301.111100 95037.000000 42
  302.112500 46105.000000 21
  303.115500 8703.000000 4
  319.114800 908394.000000 405
  319.475400 17858.000000 8
  320.111200 294673.000000 131
  359.126500 116948.000000 52
  360.128700 13617.000000 6
//