MassBank Record: TY000074



 Aucubin; LC-ESI-ITTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000074
RECORD_TITLE: Aucubin; LC-ESI-ITTOF; MS
DATE: 2016.01.19 (Created 2008.12.13, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Aucubin CH$NAME: beta-D-Glucopyranoside, (1S,4aR,5S,7aS)-1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl CH$NAME: beta-D-Glucopyranoside, 1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl, [1S-(1alpha,4aalpha,5alpha,7aalpha)]- CH$NAME: Acubin CH$NAME: Aucubine CH$NAME: Aucubosid CH$NAME: Aucuboside CH$NAME: Rhimantin CH$COMPOUND_CLASS: Natural Product; Iridoid CH$FORMULA: C15H22O9 CH$EXACT_MASS: 346.12638 CH$SMILES: OCC(C(O)1)OC([H])(OC(O3)C([H])(C(CO)=2)C([H])(C=C3)C(O)C2)C(O)C(O)1 CH$IUPAC: InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1 CH$LINK: CAS 479-98-1 CH$LINK: NIKKAJI J22.117A CH$LINK: PUBCHEM CID:91458 CID:11198783
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 100-1500 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$CHROMATOGRAPHY: RETENTION_TIME 178.400 AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
PK$SPLASH: splash10-03xr-0009000000-012df86e736a133cd0c1 PK$ANNOTATION: m/z type 369 [M+Na]+ 715 [2M+Na]+ PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 311.1095 3592161 137 329.1198 1958068 75 347.1364 2022665 77 364.1580 26223763 999 365.1621 5360466 204 369.1141 15057868 574 370.1167 2157450 82 385.0883 5589167 213 715.2377 4714267 180 716.2477 1683832 64 //