ACCESSION: MSBNK-Fukuyama_Univ-FU000334
RECORD_TITLE: rebaudioside I; 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$NAME: rebaudioside I
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80.0 V
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 23.514 min
AC$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$SPLASH: splash10-00kf-0005609020-8131020c69ac9ae1f413
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  316.7 17120 221
  317.5 49680 642
  318.0 1510 19
  371.0 2015 26
  373.3 810.0 10
  412.8 12620 163
  413.8 16370 211
  425.3 2003 26
  443.7 3096 40
  460.7 1606 21
  461.5 5328 69
  478.3 7683 99
  479.1 26230 339
  479.9 20060 259
  622.4 3458 45
  623.2 776.0 10
  623.7 4630 60
  639.6 1761 23
  640.4 29640 383
  641.0 4455 58
  641.6 77360 999
  642.1 2930 38
  802.0 1500 19
  802.7 14070 182
  803.2 793.0 10
  803.7 21310 275
  804.3 2625 34
//