MassBank Record: MSBNK-Fukuyama_Univ-FU000339
ACCESSION: MSBNK-Fukuyama_Univ-FU000339
RECORD_TITLE: rebaudioside D; LC-ESI-QQ; MS2; CE:60V; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 29.992 min
AC$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$SPLASH: splash10-0udi-0000002090-46ab1ff99d35fc337d9d
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
317.2 81000 46
413.3 29890 17
478.8 20880 12
479.5 21410 12
622.4 24870 14
623.2 49270 28
623.9 22230 13
640.6 262100 150
641.4 470200 269
642.1 60040 34
802.1 95960 55
802.7 1186000 678
803.5 1747000 999
804.1 96010 55
964.8 33450 19
966.2 28380 16
1126.8 26300 15
1127.8 29570 17
//