ACCESSION: MSBNK-Fukuyama_Univ-FU000337
RECORD_TITLE: rebaudioside H; LC-ESI-QQ; MS2; CE:80V; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 80.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 24.282 min
AC$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$SPLASH: splash10-004r-0003809605-ec2240a7e8dc4dc02333
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  316.8 5214 215
  317.6 15470 638
  318.8 303.0 12
  371.7 275.0 11
  373.2 296.0 12
  373.9 350.0 14
  412.4 1147 47
  413.2 8120 335
  414.0 1414 58
  431.7 1220 50
  443.0 418.0 17
  443.9 480.0 20
  460.9 4546 187
  461.7 2421 100
  478.4 3278 135
  479.0 20310 837
  479.8 15520 640
  493.2 280.0 12
  497.5 409.0 17
  501.7 383.0 16
  588.4 480.0 20
  606.1 866.0 36
  606.8 2059 85
  607.6 4621 191
  608.4 298.0 12
  610.8 513.0 21
  623.4 294.0 12
  623.9 930.0 38
  624.4 8013 330
  625.2 21370 881
  625.9 6904 285
  640.1 863.0 36
  640.7 6806 281
  641.7 10510 433
  642.5 428.0 18
  668.0 563.0 23
  768.5 2282 94
  769.1 633.0 26
  769.7 5957 246
  786.1 1070 44
  786.6 13910 574
  787.8 24230 999
  802.6 248.0 10
  803.5 475.0 20
  922.1 259.0 11
  948.4 9663 398
  949.3 16190 668
  950.1 14570 601
  951.2 560.0 23
//