MassBank Record: MSBNK-Fukuyama_Univ-FU000346
ACCESSION: MSBNK-Fukuyama_Univ-FU000346
RECORD_TITLE: rebaudioside N; 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$NAME: rebaudioside N
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 100.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 36.707 min
AC$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$SPLASH: splash10-0006-0000309010-ef4f88dce41587db04e5
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
413.0 350.0 28
413.8 2039 163
462.2 624.0 50
478.5 2822 226
479.4 4396 352
480.0 412.0 33
640.3 4386 352
641.2 12460 999
641.9 7873 631
642.5 769.0 62
801.8 1119 90
802.8 3153 253
804.0 1076 86
947.9 918.0 74
1006.5 307.0 25
//