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MassBank Record: FU000320

rebaudioside C; LC-ESI-QQ; MS2; CE:40V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: FU000320
RECORD_TITLE: rebaudioside C; LC-ESI-QQ; MS2; CE:40V; [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$NAME: rebaudioside C
CH$COMPOUND_CLASS: Natural Product; Steviol glycoside
CH$FORMULA: C44H70O22
CH$EXACT_MASS: 950.43587
CH$SMILES: [H]C(C8)(C(C([H])(C4)C(C8)(C3)CC(C(OC(C5OC(O7)C(C(C(O)C7C)O)O)OC(CO)C(C(OC(C(O)6)OC(CO)C(O)C6O)5)O)(C4)3)=C)(C)2)C(CCC2)(C)C(=O)OC(C(O)1)OC(C(O)C(O)1)CO
CH$IUPAC: InChI=1S/C44H70O22/c1-17-12-43-10-6-22-41(3,8-5-9-42(22,4)40(58)65-38-33(57)30(54)26(50)20(14-46)61-38)23(43)7-11-44(17,16-43)66-39-35(64-36-31(55)28(52)24(48)18(2)59-36)34(27(51)21(15-47)62-39)63-37-32(56)29(53)25(49)19(13-45)60-37/h18-39,45-57H,1,5-16H2,2-4H3/t18-,19+,20+,21+,22-,23-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35+,36-,37-,38-,39-,41+,42+,43+,44-/m0/s1
CH$LINK: CHEMSPIDER 24606168
CH$LINK: INCHIKEY QSRAJVGDWKFOGU-WBXIDTKBSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 898 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.643 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.57 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: PRECURSOR_M/Z 949.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0000000900-d114a2a4630ed1b4f3f9
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  786.3 1081000 370
  787.1 2917000 999
  787.7 324700 111
//

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