ACCESSION: MSBNK-Fukuyama_Univ-FU000327
RECORD_TITLE: rebaudioside A; 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$NAME: rebaudioside A
CH$COMPOUND_CLASS: Natural Product; Steviol glycoside
CH$FORMULA: C₄₄H₇₀O₂₃
CH$EXACT_MASS: 966.43079
CH$SMILES: [H]C(C821)(C(C)(C6([H])CC8)CCCC(C)(C(=O)OC(C(O)7)OC(C(O)C(O)7)CO)6)CCC(OC(O4)C(OC(C(O)5)OC(C(O)C5O)CO)C(C(O)C4CO)OC(C(O)3)OC(CO)C(O)C(O)3)(C(=C)C2)C1
CH$IUPAC: InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1
CH$LINK: CHEMSPIDER 5294031
CH$LINK: INCHIKEY HELXLJCILKEWJH-NCGAPWICSA-N
CH$LINK: COMPTOX DTXSID8047898

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 101 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$CHROMATOGRAPHY: RETENTION_TIME 17.912 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 63.37 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: PRECURSOR_M/Z 965.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udl-0001206090-44ebe132417d2ec16d00
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  316.6 8699 19
  317.3 103400 228
  317.9 8138 18
  412.4 8668 19
  413.1 52480 116
  413.7 11790 26
  443.4 9075 20
  460.6 4848 11
  461.4 14100 31
  478.5 21700 48
  479.3 64120 141
  622.8 25490 56
  623.7 14430 32
  640.5 151900 335
  641.3 315100 695
  642.0 53780 119
  801.9 11750 26
  802.5 301500 665
  803.5 452900 999
  804.2 73730 163
//