ACCESSION: MSBNK-Fukuyama_Univ-FU000336
RECORD_TITLE: rebaudioside H; 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$NAME: rebaudioside H
CH$COMPOUND_CLASS: Natural Product; Steviol glycoside
CH$FORMULA: C₅₀H₈₀O₂₇
CH$EXACT_MASS: 1112.48870
CH$SMILES: C(C([H])13)CC(OC(O8)C(C(OC(O9)C(O)C(O)C(O)C9CO)C(O)C8CO)OC(C6O)OC(C)C(C6OC(O7)C(O)C(C(O)C7CO)O)O)(C2)C(=C)CC1(CCC(C(C(=O)OC(O5)C(O)C(C(C5CO)O)O)4C)([H])C(C)3CCC4)2
CH$IUPAC: InChI=1S/C50H80O27/c1-18-12-49-10-6-24-47(3,8-5-9-48(24,4)46(67)76-43-36(65)33(62)29(58)22(15-53)71-43)25(49)7-11-50(18,17-49)77-45-40(39(30(59)23(16-54)72-45)74-42-35(64)32(61)28(57)21(14-52)70-42)75-44-37(66)38(26(55)19(2)68-44)73-41-34(63)31(60)27(56)20(13-51)69-41/h19-45,51-66H,1,5-17H2,2-4H3/t19-,20+,21+,22+,23+,24-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38+,39-,40+,41-,42-,43-,44-,45-,47+,48+,49+,50-/m0/s1
CH$LINK: CHEMSPIDER 24606172
CH$LINK: INCHIKEY UYOANCNCPRFKOY-PGTJKNIJSA-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$CHROMATOGRAPHY: RETENTION_TIME 24.215 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 63.37 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: PRECURSOR_M/Z 1111.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0000000109-cee8e91171bd07d07c40
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  317.3 9199 19
  479.3 9224 19
  607.1 4867 10
  624.6 17120 36
  625.5 22280 46
  640.4 12730 26
  641.4 18820 39
  769.0 6112 13
  770.1 8194 17
  786.2 21660 45
  786.8 76460 159
  787.7 99450 207
  788.4 7317 15
  802.6 14530 30
  803.5 16330 34
  948.2 179600 373
  948.9 477200 992
  949.8 480400 999
  951.1 7280 15
//