MassBank Record: MSBNK-Fukuyama_Univ-FU000306
ACCESSION: MSBNK-Fukuyama_Univ-FU000306
RECORD_TITLE: dulcoside B; 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$NAME: dulcoside B
CH$COMPOUND_CLASS: Natural Product; Steviol glycoside
CH$FORMULA: C38H60O17
CH$EXACT_MASS: 788.38305
CH$SMILES: C(O)(=O)C(C)(C7)C([H])(C6(CC7)C)CCC(C1)(C([H])56)CC(C(CC5)(OC(O3)C(OC(O4)C(O)C(O)C(O)C(C)4)C(C(C3CO)O)OC(O2)C(O)C(C(O)C2CO)O)1)=C
CH$IUPAC: InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(48)49)21(37)7-11-38(16,15-37)55-33-30(54-31-27(46)25(44)22(41)17(2)50-31)29(24(43)19(14-40)52-33)53-32-28(47)26(45)23(42)18(13-39)51-32/h17-33,39-47H,1,5-15H2,2-4H3,(H,48,49)/t17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27+,28+,29-,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1
CH$LINK: CHEMSPIDER
24606166
CH$LINK: INCHIKEY
RAIDWZDHEYTVLQ-KKZJXQHPSA-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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 898 L/Hr
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.284 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.57 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: PRECURSOR_M/Z 787.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-0004904000-3e58dc2530e916035e06
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
316.6 26330 239
317.3 49130 446
370.7 3030 27
371.5 1214 11
387.2 1862 17
412.3 4289 39
413.0 28830 262
413.6 1336 12
460.6 12700 115
461.4 6533 59
478.3 11650 106
479.0 110100 999
479.6 7023 64
606.0 1290 12
606.6 5632 51
607.3 3078 28
624.4 24520 222
625.2 46830 425
626.1 1634 15
640.3 1463 13
641.1 3129 28
787.2 2785 25
//