ACCESSION: MSBNK-Univ_Toyama-TY000110
RECORD_TITLE: Ginsenoside Re; LC-ESI-ITTOF; MS2; [M-H]-
DATE: 2016.01.19 (Created 2010.06.25, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Ginsenoside Re
CH$NAME: (3beta,6alpha,12beta)-20-(beta-D-Glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
CH$NAME: Dammarane,beta-D-glucopyranoside deriv.
CH$NAME: Chikusetsusaponin IVc
CH$NAME: Ginsenoside B2
CH$NAME: Panaxoside Re
CH$NAME: Sanchinoside Re
CH$COMPOUND_CLASS: Natural Product; Saponin
CH$FORMULA: C₄₈H₈₂O₁₈
CH$EXACT_MASS: 946.55012
CH$SMILES: O(C1CO)C([H])(OC(C7)C(C(C([H])(C(C)74)CC(O)C([H])(C(C(CCC=C(C)C)(OC(O6)C(O)C(O)C(O)C6CO)C)([H])5)C(CC5)4C)3C)([H])C(C(O)CC3)(C)C)C(OC([H])(O2)C(C(C(O)C2C)O)O)C(O)C1O
CH$IUPAC: InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1
CH$LINK: CAS 52286-59-6
CH$LINK: INCHIKEY PWAOOJDMFUQOKB-WCZZMFLVSA-N

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.438717 min

MS$FOCUSED_ION: BASE_PEAK 475.381700
MS$FOCUSED_ION: PRECURSOR_M/Z 945.542700

PK$SPLASH: splash10-004l-0006903200-605a8a52e52121d019c1
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  329.239900 3367.000000 7
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  371.249100 2255.000000 4
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  475.381700 511056.000000 999
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  1223.927300 2255.000000 4
  1232.919800 2255.000000 4
//