MassBank Record: TY000239



 Albiflorin; LC-ESI-ITTOF; MS2; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

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: OCC(C(O)5)OC(C(O)C(O)5)OC(C1)(C(C)23)C(COC(=O)c(c4)cccc4)(C(=O)O3)C([H])(C(O)C2)1 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
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 //