ACCESSION: MSBNK-Fukuyama_Univ-FU000342
RECORD_TITLE: rebaudioside M; LC-ESI-QQ; MS2; CE:80V; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 80.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 29.487 min
AC$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$SPLASH: splash10-0udl-0001208090-aaac85b75040fde806e1
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  316.8 24130 45
  317.5 95590 179
  412.6 33990 64
  413.6 57750 108
  442.5 6865 13
  443.5 10940 20
  461.3 20140 38
  462.0 12110 23
  478.7 41180 77
  479.6 84620 158
  480.2 5455 10
  622.3 7368 14
  623.1 30840 58
  623.9 19090 36
  639.8 9534 18
  640.3 175800 329
  641.3 534200 999
  641.9 162100 303
  682.5 11170 21
  683.8 11790 22
  802.0 58620 110
  802.7 448900 839
  803.7 492800 922
  804.3 41420 77
//