MassBank Record: MSBNK-Fukuyama_Univ-FU000345
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
//