ACCESSION: MSBNK-Fukuyama_Univ-FU000304
RECORD_TITLE: dulcoside B; LC-ESI-QQ; MS2; CE:20V; [M-H]-
DATE: 2016.01.19 (Created 2010.03.30, modified 2011.05.06)
AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
LICENSE: CC BY-SA
PUBLICATION: Masaya Ohta, Shingo Sasa, Ai Inoue, Tatsuya Tamai, Isao Fujita, Koji Morita and Fumito Matsuura (2010) Characterization of Novel Steviol Glycosides from Leaves of
COMMENT: [Chemical] Source; leaves of Stevia rebaudiana Morita and Stevia rebaudiana Bertoni

CH$NAME: dulcoside B
CH$COMPOUND_CLASS: Natural Product; Steviol glycoside
CH$FORMULA: C₃₈H₆₀O₁₇
CH$EXACT_MASS: 788.38305
CH$SMILES: C(O)(=O)C(C)(C7)C([H])(C6(CC7)C)CCC(C1)(C([H])56)CC(C(CC5)(OC(O3)C(OC(O4)C(O)C(O)C(O)C(C)4)C(C(C3CO)O)OC(O2)C(O)C(C(O)C2CO)O)1)=C
CH$IUPAC: InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(48)49)21(37)7-11-38(16,15-37)55-33-30(54-31-27(46)25(44)22(41)17(2)50-31)29(24(43)19(14-40)52-33)53-32-28(47)26(45)23(42)18(13-39)51-32/h17-33,39-47H,1,5-15H2,2-4H3,(H,48,49)/t17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27+,28+,29-,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1
CH$LINK: CHEMSPIDER 24606166
CH$LINK: INCHIKEY RAIDWZDHEYTVLQ-KKZJXQHPSA-N

AC$INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 898 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C
AC$CHROMATOGRAPHY: COLUMN_NAME TSK-GEL Amide-80 2.0 mm X 250 mm (TOSOH)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 82/18 at 0 min, 66/34 at 60 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.338 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.57 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: PRECURSOR_M/Z 787.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0000000900-eba6a4f2905320490741
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  785.8 15970 19
  786.3 496500 597
  787.2 831200 999
  787.8 80630 97
  788.6 16310 20
//