ACCESSION: MSBNK-Fukuyama_Univ-FU000341
RECORD_TITLE: rebaudioside M; 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$NAME: rebaudioside M
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 29.453 min
AC$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$SPLASH: splash10-0udi-0010001090-2caa5a9fa4b034eda6f0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  317.3 35620 13
  623.3 33450 13
  640.6 122400 46
  641.4 362900 137
  802.4 1112000 420
  803.3 2645000 999
  803.9 456000 172
  845.4 51500 19
  1126.5 47810 18
  1127.4 60980 23
  1128.3 52910 20
  1287.6 61210 23
  1288.3 244500 92
  1289.3 197300 75
  1290.1 285000 108
  1290.8 31590 12
//