MassBank Record: MSBNK-Univ_Toyama-TY000011
ACCESSION: MSBNK-Univ_Toyama-TY000011
RECORD_TITLE: Ginsenoside Rb1; LC-ESI-ITTOF; MS; [M-H]-
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 NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200.0C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 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$CHROMATOGRAPHY: RETENTION_TIME 953.099 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN
MS$FOCUSED_ION: ION_TYPE [M-H]-
PK$SPLASH: splash10-0zfr-0500090000-491fbc74842987e0b3b3
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
553.2934 15944118 999
553.7938 11535772 723
554.2940 3925640 246
554.7930 906491 57
583.3016 3288992 206
583.8081 1468433 92
613.3141 2032653 127
613.8195 1322786 83
1107.5962 6880135 431
1108.0976 6125444 384
1108.5970 5285688 331
1109.0966 2609604 164
1109.5939 1359591 85
1221.5935 1316896 83
//