ACCESSION: MSBNK-Fukuyama_Univ-FU000349
RECORD_TITLE: rebaudioside O; 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$NAME: rebaudioside O
CH$COMPOUND_CLASS: Natural Product; Steviol glycoside
CH$FORMULA: C62H100O37
CH$EXACT_MASS: 1436.59434
CH$SMILES: O(C(C(OC(C%10O)OC(C(C%10OC(O%11)C(O)C(C(C%11CO)O)O)O)C)8)OC(C(C8OC(C9O)OC(C(C9O)O)CO)O)CO)C(C(C17[H])(C)CCCC(C)1C([H])(C6)C(C5)(CC7)CC(C6)(C(=C)5)OC(C(OC(O4)C(O)C(C(C(CO)4)O)O)2)OC(CO)C(O)C(OC(C(O)3)OC(C(O)C3O)CO)2)=O
CH$IUPAC: InChI=1S/C62H100O37/c1-20-12-61-10-6-28-59(3,29(61)7-11-62(20,19-61)99-57-50(97-54-44(83)40(79)34(73)25(16-66)90-54)48(36(75)27(18-68)92-57)95-53-43(82)39(78)33(72)24(15-65)89-53)8-5-9-60(28,4)58(85)98-56-49(47(35(74)26(17-67)91-56)94-52-42(81)38(77)32(71)23(14-64)88-52)96-55-45(84)46(30(69)21(2)86-55)93-51-41(80)37(76)31(70)22(13-63)87-51/h21-57,63-84H,1,5-19H2,2-4H3/t21-,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-,52-,53-,54-,55-,56-,57-,59+,60+,61+,62-/m0/s1
CH$LINK: CHEMSPIDER
24606176
CH$LINK: INCHIKEY
KTOQMKFUTRIEQB-GXSUQLSCSA-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$CHROMATOGRAPHY: RETENTION_TIME 45.680 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 63.37 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: PRECURSOR_M/Z 1435.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0f6x-0000109060-85398aa093a7bac7644a
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
317.6 492.0 74
413.1 402.0 61
479.0 292.0 44
479.7 646.0 97
623.9 325.0 49
635.6 415.0 63
640.4 2777 419
641.0 1141 172
641.9 6620 999
802.0 1972 298
802.9 1461 220
803.8 3332 503
804.5 778.0 117
964.8 254.0 38
1332.5 427.0 64
1435.2 238.0 36
//
