MassBank Record: TY000014



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

ACCESSION: TY000014
RECORD_TITLE: Astragaloside IV; LC-ESI-ITTOF; MS; [M+Na]+
DATE: 2016.01.19 (Created 2008.09.03, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Astragaloside IV CH$NAME: beta-D-Glucopyranoside, (3beta,6alpha,16beta,20R,24S)-20,24-epoxy-16,25-dihydroxy-3-(beta-D-xylopyranosyloxy)-9,19-cyclolanostan-6-yl CH$NAME: 1H,19H-Cyclopropa[9,10]cyclopenta[a]phenanthrene, beta-D-glucopyranoside deriv CH$NAME: 9,19-Cyclolanostane, beta-D-glucopyranoside deriv CH$NAME: Astrasieversianin XIV CH$NAME: Astraversianin XIV CH$NAME: Cyclosieversioside F CH$NAME: Cyclosiversioside F CH$NAME: Astramembrannin I CH$NAME: Astragaloside A CH$NAME: 20,24-Epoxy-9,19-cyclolanostane-3,6,16,25-tetrol,3-O-beta-D-Xylopyranoside, 6-O-beta-D-glucopyranoside CH$NAME: LS-177832 CH$COMPOUND_CLASS: Natural Product; Saponin CH$FORMULA: C41H68O14 CH$EXACT_MASS: 784.46091 CH$SMILES: [H]C(C(C)(C)7)(C(CCC7OC(O8)([H])C(O)C(C(O)C8)O)23)C(CC([H])(C(C)46)C(CCC(C(C(C6)O)([H])C(C5)(C)OC(C(C)(C)O)C5)4C)2C3)OC(C1O)([H])OC(CO)C(C1O)O CH$IUPAC: InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,37+,38-,39+,40-,41+/m0/s1 CH$LINK: CHEMSPIDER 21111734 139604 CH$LINK: NIKKAJI J551.197F CH$LINK: PUBCHEM CID:158694 CID:122690 CID:6325901
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$CHROMATOGRAPHY: RETENTION_TIME 1051.701 sec AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: ION_TYPE [M+Na]+
PK$SPLASH: splash10-052r-0000920000-e67a78036b2141995076 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 297.2169 531782 54 419.3302 5119139 520 420.3374 1490878 152 437.3402 9825537 999 438.3436 2700129 275 439.3498 650484 66 455.3499 7500750 763 456.3526 2335109 237 473.3630 2445114 249 474.3592 698625 71 569.3812 1486248 151 570.3832 549293 56 587.3925 3205217 326 588.3955 1162771 118 605.4071 2317957 236 606.4038 642363 65 767.4580 808451 82 785.4742 1263675 128 807.4516 1451350 148 1569.9373 1699550 173 1570.9344 1440624 146 1571.9288 703246 72 //