MassBank Record: TY000192



 Ginsenoside Ro; LC-ESI-ITTOF; MS; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000192
RECORD_TITLE: Ginsenoside Ro; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Ginsenoside Ro CH$NAME: (3beta)-28-(beta-D-Glucopyranosyloxy)-28-oxoolean-12-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosiduronic acid CH$NAME: Chikusetsusaponin V CH$NAME: Chikusetsusaponin 5 CH$NAME: Polysciasaponin P3 CH$COMPOUND_CLASS: Natural Product; Saponin CH$FORMULA: C48H76O19 CH$EXACT_MASS: 956.49808 CH$SMILES: CC(C)(C8([H])3)C(CCC3(C(C(CC8)4C)([H])CC=C(C([H])56)C4(C)CCC(C(OC(O7)C(O)C(O)C(O)C7CO)=O)5CCC(C)(C)C6)C)OC(C(OC(C(O)2)OC(CO)C(O)C2O)1)OC(C(O)C(O)1)C(O)=O CH$IUPAC: InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,39-,40-,41+,45-,46+,47+,48-/m0/s1 CH$LINK: CAS 34367-04-9
AC$INSTRUMENT: LCMS-IT-TOF AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000) 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$CHROMATOGRAPHY: RETENTION_TIME 14.480783 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 955.501800
PK$SPLASH: splash10-0a4i-0000100009-aa303ee343e9403ef8b1 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 500.232700 252777.000000 12 500.748600 252777.000000 12 507.242100 2611801.000000 122 507.740000 1806892.000000 85 508.259800 1024688.000000 48 508.736500 171040.000000 8 899.464200 171040.000000 8 917.683500 163472.000000 8 955.501800 21317333.000000 999 955.769200 463158.000000 22 955.977100 17466426.000000 819 956.482300 13545084.000000 635 956.749800 293818.000000 14 956.987600 5170798.000000 242 957.493000 3137998.000000 147 957.998600 484349.000000 23 958.474600 355185.000000 17 1018.469800 254117.000000 12 1019.482100 252777.000000 12 1020.464200 171040.000000 8 1069.479700 171040.000000 8 1274.324800 418931.000000 20 1274.633500 565566.000000 27 1274.976600 765626.000000 36 1275.354100 645746.000000 30 1275.662900 214417.000000 10 1275.971800 252777.000000 12 1343.889900 132681.000000 6 1433.728400 1718265.000000 81 1434.237900 2522900.000000 118 1434.747400 2235626.000000 105 1435.257100 1769772.000000 83 1435.730400 606045.000000 28 1436.240200 252777.000000 12 1436.750100 171040.000000 8 1912.967300 171040.000000 8 1913.934100 171040.000000 8 //