MassBank Record: TY000064



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

ACCESSION: TY000064
RECORD_TITLE: Albiflorin; LC-ESI-ITTOF; MS; [M+Na]+
DATE: 2016.01.19 (Created 2008.10.27, modified 2011.09.27)
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$SMILES: OCC(C(O)5)OC(C(O)C(O)5)OC(C1)(C(C)23)C(COC(=O)c(c4)cccc4)(C(=O)O3)C([H])(C(O)C2)1 CH$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$LINK: CAS 39011-90-0 CH$LINK: NIKKAJI J17.010K CH$LINK: PUBCHEM CID:11968455 CID:162355
AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS 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 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 629.301 AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: ION_TYPE [M+Na]+
PK$SPLASH: splash10-0ue9-0000290004-eccf21c2ce024b56dc09 PK$ANNOTATION: m/z type 983 [M+Na]+ PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 481.1700 514018 384 503.1499 1338525 999 504.1553 340907 254 519.1327 78327 58 983.3140 631785 472 984.3254 340485 254 //