ACCESSION: MSBNK-Fukuyama_Univ-FU000309
RECORD_TITLE: dulcoside A; 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$NAME: dulcoside A
CH$COMPOUND_CLASS: Natural Product; Steviol glycoside
CH$FORMULA: C₃₈H₆₀O₁₇
CH$EXACT_MASS: 788.38305
CH$SMILES: C(C7)C(C)(C(C6)([H])C(C7)(C)C([H])(C2(C6)3)CCC(OC(O5)C(C(C(C5CO)O)O)OC(O4)C(C(C(O)C(C)4)O)O)(C3)C(=C)C2)C(=O)OC(C1O)OC(CO)C(C1O)O
CH$IUPAC: InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3/t17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1
CH$LINK: CHEMSPIDER 24606167
CH$LINK: INCHIKEY CANAPGLEBDTCAF-NTIPNFSCSA-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$CHROMATOGRAPHY: RETENTION_TIME 7.869 min
AC$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$SPLASH: splash10-004i-0002907000-39412d55c2c4c80e27ba
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  316.7 2926 82
  317.3 15470 432
  358.9 1281 36
  371.5 1039 29
  413.1 1729 48
  413.8 3233 90
  460.5 2490 70
  461.2 5276 147
  462.9 1347 38
  478.4 10040 280
  479.1 35780 999
  479.7 4543 127
  624.4 16490 460
  625.1 29960 837
  625.8 2779 78
  641.3 776.0 22
  651.7 695.0 19
  787.1 1525 43
//