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MassBank Record: FU000324

rebaudioside F; LC-ESI-QQ; MS2; CE:60V; [M-H]-

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

ACCESSION: FU000324
RECORD_TITLE: rebaudioside F; 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$NAME: rebaudioside F
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.495 min
AC$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$SPLASH: splash10-0229-0001409800-46f03d2879824975cdd0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  316.6 6608 32
  317.2 60470 295
  412.2 4071 20
  412.9 34060 166
  413.6 7747 38
  442.6 3444 17
  443.4 2616 13
  449.2 2866 14
  460.9 10950 53
  478.3 12870 63
  479.0 69270 338
  479.6 11720 57
  592.3 3922 19
  593.1 12910 63
  609.9 5620 27
  610.5 115300 562
  611.4 90160 439
  612.2 3511 17
  640.2 25710 125
  641.0 69250 337
  641.7 13100 64
  772.2 55530 271
  773.0 205000 999
  773.7 53810 262
  774.4 2983 15
//

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