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MassBank Record: TY000018

Ginsenoside Rb1; LC-ESI-ITTOF; MS; [M+Na]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: TY000018
RECORD_TITLE: Ginsenoside Rb1; LC-ESI-ITTOF; MS; [M+Na]+
DATE: 2016.01.19 (Created 2008.09.03, 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$NAME: Sanchinoside Rb1
CH$NAME: Panax saponin E
CH$NAME: Pseudoginsenoside D
CH$NAME: EINECS 255-532-8
CH$NAME: GRb 1
CH$NAME: AIDS058057
CH$NAME: G0777_SIGMA
CH$NAME: LS-71528
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$LINK: PUBCHEM CID:73148 CID:432524 CID:11968491
CH$LINK: INCHIKEY GZYPWOGIYAIIPV-JBDTYSNRSA-N

AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200.0C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 150-2000)
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$CHROMATOGRAPHY: RETENTION_TIME 956.901 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M+Na]+

PK$SPLASH: splash10-0a6r-0101912400-582fca46baa7b700730e
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  325.1089 219857 172
  360.1482 476554 372
  407.3658 1279352 999
  408.3687 454589 355
  425.3753 1015160 793
  426.3776 369091 288
  427.3794 72798 57
  443.3872 279990 219
  487.1585 72863 57
  504.1873 72798 57
  569.4236 86956 68
  587.4283 310242 242
  588.4278 143528 112
  605.4389 334806 261
  606.4408 108211 84
  649.2061 171869 134
  666.2406 143517 112
  667.2325 147723 115
  749.4792 284070 222
  750.4775 111523 87
  767.4878 240325 188
  768.4851 144245 113
  784.5164 542388 424
  785.5103 253190 198
  786.5112 89031 70
  1091.5904 89849 70
  1126.6277 109579 86
  1131.5928 217058 169
  1132.5880 86953 68
//

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