ACCESSION: MSBNK-Fukuyama_Univ-FU000312
RECORD_TITLE: rebaudioside 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$NAME: rebaudioside B
CH$COMPOUND_CLASS: Natural Product; Steviol glycoside
CH$FORMULA: C₃₈H₆₀O₁₈
CH$EXACT_MASS: 804.37797
CH$SMILES: C(O)(=O)C(C)(C7)C([H])(C6)C(CC7)(C(C2(C6)1)([H])CCC(OC(C3OC(O5)C(O)C(C(O)C(CO)5)O)OC(C(C3OC(O4)C(O)C(C(C(CO)4)O)O)O)CO)(C2)C(=C)C1)C
CH$IUPAC: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50)/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
CH$LINK: CHEMSPIDER 10216323
CH$LINK: INCHIKEY DRSKVOAJKLUMCL-MMUIXFKXSA-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$CHROMATOGRAPHY: RETENTION_TIME 8.067 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.57 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: PRECURSOR_M/Z 803.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-02dl-0005904000-fc12a49a1e742f984aab
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  316.5 13710 83
  317.1 165800 999
  317.8 11670 70
  318.5 1878 11
  331.2 2608 16
  371.0 3613 22
  372.3 3105 19
  373.1 10030 60
  412.4 20110 121
  413.1 78120 471
  413.7 5955 36
  414.7 1725 10
  424.9 2324 14
  431.0 1724 10
  442.9 5292 32
  460.8 26210 158
  461.5 8948 54
  478.4 47060 284
  479.1 164400 991
  479.8 10360 62
  480.6 3859 23
  622.3 3136 19
  623.1 6772 41
  623.9 2013 12
  640.1 16430 99
  640.7 91260 550
  641.4 47390 286
  642.2 7635 46
  802.5 8053 49
  803.3 14280 86
  804.3 3310 20
//