MassBank Record: MSBNK-Fukuyama_Univ-FU000344
ACCESSION: MSBNK-Fukuyama_Univ-FU000344
RECORD_TITLE: rebaudioside N; 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$NAME: rebaudioside N
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 36.781 min
AC$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$SPLASH: splash10-0udi-0010001090-578f916952b325fc547d
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
317.3 41360 15
622.8 34480 13
623.7 49090 18
640.6 235300 88
641.5 336500 126
802.4 1154000 432
803.3 2670000 999
803.9 610100 228
844.8 29830 11
1110.3 81880 31
1111.3 108600 41
1112.1 102900 39
1271.9 108900 41
1272.7 297300 111
1273.8 358500 134
1274.5 93410 35
//