ACCESSION: MSBNK-Fukuyama_Univ-FU000332
RECORD_TITLE: rebaudioside I; LC-ESI-QQ; MS2; CE:40V; [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$NAME: rebaudioside I
CH$COMPOUND_CLASS: Natural Product; Steviol glycoside
CH$FORMULA: C₅₀H₈₀O₂₈
CH$EXACT_MASS: 1128.48361
CH$SMILES: C(C(OC(C9O)OC(C(C(O)9)O)CO)1)(C(OC(C(C8)(C)C(C(C)(CC8)2)([H])CCC(C7)(C3)C2([H])CCC3(C(=C)7)OC(O5)C(C(OC(C6O)OC(CO)C(C6O)O)C(O)C5CO)OC(O4)C(O)C(C(O)C(CO)4)O)=O)OC(C1O)CO)O
CH$IUPAC: InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-37(67)38(29(59)22(15-54)72-44)74-41-34(64)31(61)26(56)19(12-51)69-41)25(49)6-10-50(18,17-49)78-45-40(76-43-36(66)33(63)28(58)21(14-53)71-43)39(30(60)23(16-55)73-45)75-42-35(65)32(62)27(57)20(13-52)70-42/h19-45,51-67H,1,4-17H2,2-3H3/t19-,20-,21-,22-,23-,24+,25+,26-,27-,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+,39+,40-,41+,42+,43+,44+,45+,47-,48-,49-,50+/m1/s1
CH$LINK: CHEMSPIDER 24606171
CH$LINK: INCHIKEY BSVKOVOOJNJHBR-PBQKZBBNSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 23.743 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 63.37 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: PRECURSOR_M/Z 1127.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0000000090-168dff724290ec577d07
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  801.9 44060 37
  802.5 513100 428
  803.4 1197000 999
  804.0 236600 197
  1126.2 15990 13
  1127.0 20120 17
  1128.0 22140 18
//