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MassBank Record: FU000338

rebaudioside D; LC-ESI-QQ; MS2; CE:40V; [M-H]-

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

ACCESSION: FU000338
RECORD_TITLE: rebaudioside D; 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$NAME: rebaudioside D
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 29.985 min
AC$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$SPLASH: splash10-004i-0900000020-a4e33e2a0366d276a92d
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  801.9 28340 13
  802.5 388200 180
  803.4 806700 373
  804.1 131200 61
  964.6 51790 24
  965.6 59920 28
  966.4 25630 12
  1126.1 742800 344
  1126.9 1621000 750
  1127.4 40610 19
  1127.9 2159000 999
  1128.5 157700 73
//

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