ACCESSION: MSBNK-Fukuyama_Univ-FU000347
RECORD_TITLE: rebaudioside O; 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$NAME: rebaudioside O
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 45.707 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 63.37 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: PRECURSOR_M/Z 1435.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0uei-0010900070-52774d39626157d59d0b
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
623.6 11560 11
640.4 30000 29
641.3 93320 89
641.9 34060 32
802.0 19630 19
802.6 543200 516
803.5 1051000 999
804.2 119700 114
805.0 10700 10
1111.3 13880 13
1112.3 12140 12
1272.2 75600 72
1273.2 143600 136
1274.1 100100 95
1274.8 18730 18
1433.1 21330 20
1433.7 249200 237
1434.6 659500 627
1435.1 30990 29
1435.6 749000 712
1436.5 339100 322
1437.3 28790 27
//
