ACCESSION: MSBNK-Univ_Toyama-TY000115
RECORD_TITLE: Astragaloside IV; LC-ESI-ITTOF; MS2; [M+CH3COO]-
DATE: 2016.01.19 (Created 2010.06.30, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Astragaloside IV
CH$NAME: (3beta,6alpha,16beta,20R,24S)-20,24-Epoxy-16,25-dihydroxy-3-(beta-D-xylopyranosyloxy)-9,19-cyclolanostan-6-yl beta-D-glucopyranoside
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$COMPOUND_CLASS: Natural Product; Saponin
CH$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: CAS 84687-43-4
CH$LINK: INCHIKEY QMNWISYXSJWHRY-YLNUDOOFSA-N

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
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 17.972050 min

MS$FOCUSED_ION: BASE_PEAK 783.458700
MS$FOCUSED_ION: PRECURSOR_M/Z 843.469400
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-

PK$SPLASH: splash10-001i-0000200900-d9555cee2c75140349b5
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
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//