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MassBank Record: FU000323

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

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

ACCESSION: FU000323
RECORD_TITLE: rebaudioside F; 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$NAME: rebaudioside F
CH$COMPOUND_CLASS: Natural Product; Steviol glycoside
CH$FORMULA: C43H68O22
CH$EXACT_MASS: 936.42022
CH$SMILES: C(C(O)7)(C(OC(O8)C(O)C(C(O)C8)O)C(OC7CO)OC(C2)(C(=C)6)CC(C6)(C5)C(C(C3)(C)C([H])(C5)C(C(OC(C4O)OC(C(O)C4O)CO)=O)(CC3)C)(C2)[H])OC(O1)C(C(O)C(O)C(CO)1)O
CH$IUPAC: InChI=1S/C43H68O22/c1-17-11-42-9-5-22-40(2,7-4-8-41(22,3)39(57)64-37-32(56)29(53)26(50)20(13-45)60-37)23(42)6-10-43(17,16-42)65-38-34(63-35-30(54)24(48)18(47)15-58-35)33(27(51)21(14-46)61-38)62-36-31(55)28(52)25(49)19(12-44)59-36/h18-38,44-56H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24+,25-,26-,27-,28+,29+,30-,31-,32-,33+,34-,35+,36+,37+,38+,40-,41-,42-,43+/m1/s1
CH$LINK: CHEMSPIDER 24606169
CH$LINK: INCHIKEY HYLAUKAHEAUVFE-AVBZULRRSA-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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$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 101 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$CHROMATOGRAPHY: RETENTION_TIME 13.441 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.57 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: PRECURSOR_M/Z 935.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0000000900-7518bd7f3162487d6114
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  771.8 34290 31
  772.4 647200 582
  773.2 1110000 999
  773.9 77460 70
  774.6 18150 16
//

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