ACCESSION: MSBNK-Fukuyama_Univ-FU000345
RECORD_TITLE: rebaudioside N; 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$NAME: rebaudioside N
CH$COMPOUND_CLASS: Natural Product; Steviol glycoside
CH$FORMULA: C₅₆H₉₀O₃₂
CH$EXACT_MASS: 1274.54152
CH$SMILES: C(O)C(O1)C(O)C(C(C1OC(C2OC(C(O)%10)OC(C(O)C(O)%10)C)C(C(OC2OC(C(C9)(C(C8)([H])C(C)(CC9)C(C43C8)([H])CCC(OC(O6)C(C(OC(O7)C(O)C(C(C(CO)7)O)O)C(O)C6CO)OC(C5O)OC(CO)C(C(O)5)O)(C4)C(=C)C3)C)=O)CO)O)O)O
CH$IUPAC: InChI=1S/C56H90O32/c1-19-12-55-10-6-26-53(3,8-5-9-54(26,4)52(76)87-50-44(85-46-38(72)34(68)28(62)20(2)77-46)42(32(66)24(16-60)81-50)83-47-39(73)35(69)29(63)21(13-57)78-47)27(55)7-11-56(19,18-55)88-51-45(86-49-41(75)37(71)31(65)23(15-59)80-49)43(33(67)25(17-61)82-51)84-48-40(74)36(70)30(64)22(14-58)79-48/h20-51,57-75H,1,5-18H2,2-4H3/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-/m0/s1
CH$LINK: CHEMSPIDER 24606175
CH$LINK: INCHIKEY AKEKAGBWNXIWSS-ZFXKUSSPSA-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$CHROMATOGRAPHY: RETENTION_TIME 36.774 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 63.37 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: PRECURSOR_M/Z 1273.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0f6x-0001209080-5c2406046e65f88e030f
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  316.9 37630 64
  317.7 80280 138
  412.7 31910 55
  413.6 52650 90
  425.6 6449 11
  443.5 11960 20
  460.8 14100 24
  461.6 21200 36
  478.6 53070 91
  479.4 121000 207
  480.0 8953 15
  622.3 9093 16
  623.1 48780 84
  623.8 26520 45
  639.9 18220 31
  640.6 280600 481
  641.5 583200 999
  642.1 66250 113
  802.0 58060 99
  802.7 367100 629
  803.6 449300 770
  804.3 96620 166
//