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MassBank Record: FU000321

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

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

ACCESSION: FU000321
RECORD_TITLE: rebaudioside C; 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$NAME: rebaudioside C
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.616 min
AC$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$SPLASH: splash10-002r-0000209600-51ce51a33da6b195fc82
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  316.6 9943 17
  317.2 92410 160
  412.3 7555 13
  413.0 69140 120
  413.6 13850 24
  443.1 6036 10
  461.0 28480 49
  478.4 26520 46
  479.1 132500 229
  479.8 7692 13
  606.3 21190 37
  607.1 56980 99
  624.3 153600 266
  625.0 577600 999
  625.7 55960 97
  626.4 6038 10
  640.5 83210 144
  641.3 75740 131
  786.3 212500 368
  787.2 461900 799
  787.8 90300 156
//

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