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MassBank Record: FU000340

rebaudioside D; LC-ESI-QQ; MS2; CE:80V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: FU000340
RECORD_TITLE: rebaudioside D; 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$NAME: rebaudioside D
CH$COMPOUND_CLASS: Natural Product; Steviol glycoside
CH$FORMULA: C50H80O28
CH$EXACT_MASS: 1128.48361
CH$SMILES: C(C7)C(C)(C(C(C(OC(O9)C(C(O)C(O)C9CO)OC(C8O)OC(CO)C(O)C8O)=O)(C7)C)([H])6)C(C5(CC6)1)(CCC(C5)(OC(C2OC(O4)C(O)C(O)C(C(CO)4)O)OC(CO)C(O)C2OC(C3O)OC(CO)C(C3O)O)C(C1)=C)[H]
CH$IUPAC: InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/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$LINK: CHEMSPIDER 24606173
CH$LINK: INCHIKEY RPYRMTHVSUWHSV-CUZJHZIBSA-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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 29.999 min
AC$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$SPLASH: splash10-002f-0002709020-2115cb7b128e6418843c
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  316.8 37970 171
  317.6 93820 424
  370.7 4386 20
  371.6 2681 12
  373.7 4255 19
  412.7 25300 114
  413.4 55200 249
  414.0 6197 28
  424.8 4044 18
  425.7 5275 24
  442.6 4775 22
  443.6 7184 32
  460.4 8554 39
  461.2 29660 134
  461.8 6111 28
  478.7 95270 430
  479.5 158200 714
  622.1 2815 13
  622.8 11200 51
  623.7 16190 73
  640.0 10950 49
  640.7 140600 635
  641.5 221300 999
  642.2 64590 292
  802.0 6297 28
  802.6 37410 169
  803.4 49810 225
  804.1 24150 109
//

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