MassBank Record: TY000007

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Astragaloside IV; LC-ESI-ITTOF; MS; [M+CH3COOH-H]-

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

ACCESSION: TY000007
RECORD_TITLE: Astragaloside IV; LC-ESI-ITTOF; MS; [M+CH3COOH-H]-
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 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$CHROMATOGRAPHY: RETENTION_TIME 1049.499 sec
AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN

MS$FOCUSED_ION: ION_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0006-0000000190-afa22cf411072a23aeec
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  783.4505 6722828 222
  784.4538 2511237 83
  843.4750 30220695 999
  844.4794 16551310 547
  845.4835 5292606 175
  846.4613 3501546 116
  897.4466 7622354 252
  898.4493 3819008 126
//