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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)

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$LINK: CAS 34367-04-9
CH$LINK: INCHIKEY NFZYDZXHKFHPGA-QQHDHSITSA-N

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$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT 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
//

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