MassBank Record: MSBNK-Fukuyama_Univ-FU000340
ACCESSION: MSBNK-Fukuyama_Univ-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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 29.999 min
AC$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
//