ACCESSION: MSBNK-Fukuyama_Univ-FU000315
RECORD_TITLE: rebaudioside G; LC-ESI-QQ; MS2; CE:60V; [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$NAME: rebaudioside G
CH$COMPOUND_CLASS: Natural Product; Steviol glycoside
CH$FORMULA: C₃₈H₆₀O₁₈
CH$EXACT_MASS: 804.37797
CH$SMILES: C(C5=C)(C4)(OC(O6)C(O)C(OC(O7)C(O)C(C(O)C7CO)O)C(O)C6CO)CCC(C(C5)41)(C(C)(C2)C(C(C(=O)OC(C3O)OC(CO)C(C3O)O)(CC2)C)([H])CC1)[H]
CH$IUPAC: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-28(48)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-29(49)30(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33+,35-,36-,37-,38+/m1/s1
CH$LINK: CHEMSPIDER 10212342
CH$LINK: INCHIKEY OKPSCKUJXYCMPR-GXTBKCSKSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.400 min
AC$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$SPLASH: splash10-004i-0001902000-fe256d87f49aefa742d6
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  317.1 73650 230
  317.7 7534 24
  460.3 11830 37
  461.0 59940 187
  461.6 6360 20
  478.3 63410 198
  479.0 319600 999
  479.7 10630 33
  480.5 4080 13
  640.3 37140 116
  641.1 95510 299
  641.8 5728 18
//