ACCESSION: MSBNK-Fukuyama_Univ-FU000310
RECORD_TITLE: rebaudioside 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$NAME: rebaudioside B
CH$COMPOUND_CLASS: Natural Product; Steviol glycoside
CH$FORMULA: C₃₈H₆₀O₁₈
CH$EXACT_MASS: 804.37797
CH$SMILES: C(O)(=O)C(C)(C7)C([H])(C6)C(CC7)(C(C2(C6)1)([H])CCC(OC(C3OC(O5)C(O)C(C(O)C(CO)5)O)OC(C(C3OC(O4)C(O)C(C(C(CO)4)O)O)O)CO)(C2)C(=C)C1)C
CH$IUPAC: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50)/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
CH$LINK: CHEMSPIDER 10216323
CH$LINK: INCHIKEY DRSKVOAJKLUMCL-MMUIXFKXSA-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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.141 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.57 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: PRECURSOR_M/Z 803.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0000000090-dfe4cde61f578c78c20c
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  802.2 984300 453
  803.1 2169000 999
  803.8 166700 77
  804.7 54570 25
//