ACCESSION: MSBNK-Fukuyama_Univ-FU000328
RECORD_TITLE: rebaudioside A; LC-ESI-QQ; MS2; CE:80V; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 80.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.020 min
AC$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$SPLASH: splash10-00or-0004903000-5f4f5ef5cb14a46c0404
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  316.8 13830 221
  317.5 46680 746
  318.1 1626 26
  331.8 949.0 15
  359.3 734.0 12
  360.1 741.0 12
  370.7 863.0 14
  371.7 1131 18
  372.8 2265 36
  373.7 2259 36
  400.8 766.0 12
  412.7 14490 232
  413.6 23820 381
  424.8 727.0 12
  443.0 1224 20
  443.8 804.0 13
  460.4 1772 28
  461.1 9701 155
  461.8 3349 54
  478.6 34920 558
  479.5 62510 999
  480.1 3035 49
  622.6 1887 30
  623.5 1060 17
  640.2 4955 79
  640.8 22730 363
  641.8 24780 396
  642.6 867.0 14
  803.6 668.0 11
//