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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)

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
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 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
AC$CHROMATOGRAPHY: SOLVENT 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
//

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