ACCESSION: MSBNK-Fukuyama_Univ-FU000343
RECORD_TITLE: rebaudioside M; LC-ESI-QQ; MS2; CE:100V; [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$NAME: rebaudioside M
CH$COMPOUND_CLASS: Natural Product; Steviol glycoside
CH$FORMULA: C₅₆H₉₀O₃₃
CH$EXACT_MASS: 1290.53644
CH$SMILES: C(C%10CO)(C(C(C(O%10)OC(C(C)(C9)C(C(C)3CC9)(CCC(C4)(C5)C3(CCC4(OC(O7)C(OC(C8O)OC(CO)C(C(O)8)O)C(C(C7CO)O)OC(O6)C(O)C(C(C(CO)6)O)O)C5=C)[H])[H])=O)OC(O2)C(C(C(C2CO)O)O)O)OC(O1)C(C(O)C(O)C(CO)1)O)O
CH$IUPAC: InChI=1S/C56H90O33/c1-19-11-55-9-5-26-53(2,7-4-8-54(26,3)52(77)88-50-44(86-48-40(75)36(71)30(65)22(14-59)80-48)42(32(67)24(16-61)82-50)84-46-38(73)34(69)28(63)20(12-57)78-46)27(55)6-10-56(19,18-55)89-51-45(87-49-41(76)37(72)31(66)23(15-60)81-49)43(33(68)25(17-62)83-51)85-47-39(74)35(70)29(64)21(13-58)79-47/h20-51,57-76H,1,4-18H2,2-3H3/t20-,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-,46+,47+,48+,49+,50+,51+,53-,54-,55-,56+/m1/s1
CH$LINK: CHEMSPIDER 24606174
CH$LINK: INCHIKEY GSGVXNMGMKBGQU-PHESRWQRSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 29.682 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 63.37 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: PRECURSOR_M/Z 1289.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0000109020-aa2ff342fabf933d5b6f
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  315.3 308.0 34
  318.0 586.0 65
  461.3 629.0 69
  477.5 582.0 64
  478.5 1215 134
  479.7 1289 142
  480.9 1173 129
  580.4 344.0 38
  626.3 236.0 26
  638.2 286.0 31
  638.9 3646 401
  640.0 552.0 61
  640.7 6432 708
  641.5 9074 999
  642.5 6665 734
  724.6 236.0 26
  798.7 251.0 28
  802.4 1225 135
  803.1 3853 424
  803.9 830.0 91
  804.5 277.0 30
  1128.9 1103 121
  1158.5 290.0 32
  1206.9 258.0 28
//