MassBank Record: TY000014

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Astragaloside IV; LC-ESI-ITTOF; MS; [M+Na]+

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

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
CH$LINK: INCHIKEY QMNWISYXSJWHRY-YLNUDOOFSA-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$CHROMATOGRAPHY: RETENTION_TIME 1051.701 sec
AC$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
//