MassBank Record: TY000108



 Ginsenoside Rb1; LC-ESI-ITTOF; MS2; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000108
RECORD_TITLE: Ginsenoside Rb1; LC-ESI-ITTOF; MS2; [M-H]-
DATE: 2016.01.19 (Created 2010.06.25, modified 2011.12.21)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Ginsenoside Rb1 CH$NAME: (3beta,12beta)-20-[(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside CH$NAME: Dammarane, beta-D-glucopyranoside deriv. CH$NAME: Arasaponin E1 CH$NAME: Gynosaponin C CH$NAME: Gypenoside III 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: 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 16.222117 min
MS$FOCUSED_ION: BASE_PEAK 945.547100 MS$FOCUSED_ION: PRECURSOR_M/Z 1107.593400
PK$SPLASH: splash10-0002-0002202409-8842cbc328df5ecc7b49 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 323.061900 2628.000000 6 355.261200 2811.000000 7 357.274500 4257.000000 10 373.269900 18399.000000 45 375.296300 131654.000000 320 375.575600 4796.000000 12 376.283600 41556.000000 101 377.290900 14057.000000 34 383.193300 2628.000000 6 407.086500 2628.000000 6 441.359400 7005.000000 17 443.360200 3749.000000 9 459.385900 136257.000000 332 460.375000 69298.000000 169 461.385900 14017.000000 34 537.348100 37385.000000 91 538.350900 11724.000000 29 539.332400 4257.000000 10 603.416900 8022.000000 20 604.408800 2811.000000 7 621.442500 123123.000000 300 621.921700 5402.000000 13 622.449000 64837.000000 158 623.432400 20968.000000 51 765.461200 17665.000000 43 766.471900 10104.000000 25 767.483200 6419.000000 16 783.485600 225120.000000 548 784.481100 98453.000000 240 784.723400 4257.000000 10 785.477300 34193.000000 83 786.501100 12310.000000 30 787.471500 4893.000000 12 945.547100 410579.000000 999 945.813100 6496.000000 16 946.079100 8956.000000 22 946.552100 217352.000000 529 946.818200 6928.000000 17 947.173100 4431.000000 11 947.528000 74341.000000 181 948.563600 19021.000000 46 1226.180800 2223.000000 5 //