MassBank Record: TY000001



 Ginsenoside Rb1; LC-ESI-ITTOF; MS; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000001
RECORD_TITLE: Ginsenoside Rb1; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2008.08.19, modified 2011.12.21)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Ginsenoside Rb1 CH$NAME: beta-D-Glucopyranoside, (3beta,12beta)-20-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl- CH$NAME: Dammarane, beta-D-glucopyranoside deriv. CH$NAME: Arasaponin E1 CH$NAME: Gynosaponin C CH$NAME: Gypenoside III CH$NAME: NSC 310103 CH$NAME: Notoginsenoside Rb1 CH$NAME: Panaxoside Rb1 CH$NAME: Sanchinoside E1 CH$NAME: Sanchinoside Rb1 CH$COMPOUND_CLASS: Natural Product; Saponin CH$FORMULA: C54H92O23 CH$EXACT_MASS: 1108.60294 CH$SMILES: C(OC(O8)(C(C(C(O)C8CO)O)OC(O7)(C(O)C(C(C7CO)O)O)[H])[H])(C1(C)C)CCC(C)(C2([H])6)C([H])(CCC2(C)C(C3([H])C(O)C6)(C)CCC(C(C)(OC(C5O)OC(C(C5O)O)COC(O4)C(C(O)C(O)C(CO)4)O)CCC=C(C)C)([H])3)1 CH$IUPAC: InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 CH$LINK: CAS 41753-43-9 CH$LINK: CHEMSPIDER 8073937 CH$LINK: NIKKAJI J61.213H J1.843.540C CH$LINK: PUBCHEM CID:73148 CID:432524 CID:11968491
AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: CDL_SIDE_OCTOPOLES_BIAS_VOLTAGE -2.0V AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200.0C AC$MASS_SPECTROMETRY: COLLISION_GAS Ar AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IT_SIDE_OCTOPOLES_BIAS_VOLTAGE 0.5V AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2100) AC$MASS_SPECTROMETRY: SKIMMER_VOLTAGE -3.5V 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$CHROMATOGRAPHY: RETENTION_TIME 955.500 sec AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: ION_TYPE [M-H]-
PK$SPLASH: splash10-0pb9-0900060000-64a6fa229fb6db60c8c3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 553.2918 7337398 974 553.7929 4424809 587 554.2935 1666719 221 576.2893 630482 84 576.7957 400583 53 583.3046 1245326 165 583.7991 442519 59 1107.5948 7524293 999 1108.0930 6162572 818 1108.5965 6328781 840 1109.0914 2389506 317 1109.6137 1578826 210 1221.5816 1262728 168 1222.5821 504358 67 //