MassBank Record: TY000115



 Astragaloside IV; LC-ESI-ITTOF; MS2; [M+CH3COO]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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. 104.352700 1700.000000 5 117.493600 1700.000000 5 132.838400 1700.000000 5 156.404800 1700.000000 5 172.102600 1700.000000 5 175.103300 2255.000000 6 182.854800 1700.000000 5 206.108400 1700.000000 5 209.822200 1700.000000 5 223.383200 1700.000000 5 231.878700 1700.000000 5 253.719300 2255.000000 6 255.682300 1700.000000 5 256.497300 1700.000000 5 263.859600 1700.000000 5 267.493400 2811.000000 8 283.699400 1700.000000 5 295.819600 1700.000000 5 300.648700 1700.000000 5 304.258400 1700.000000 5 318.226700 1700.000000 5 327.342100 1700.000000 5 332.789000 1700.000000 5 366.266800 1700.000000 5 367.242100 1700.000000 5 369.067500 1700.000000 5 377.533600 1700.000000 5 381.277000 2255.000000 6 383.287400 16139.000000 46 383.833100 2255.000000 6 384.303900 7449.000000 21 386.095600 1700.000000 5 393.170600 1700.000000 5 395.288400 4876.000000 14 402.311800 1700.000000 5 402.523800 1700.000000 5 435.323800 2255.000000 6 451.490600 1700.000000 5 453.330100 4923.000000 14 461.220700 1700.000000 5 464.487200 1700.000000 5 471.346700 4923.000000 14 472.348600 3811.000000 11 473.309800 1700.000000 5 489.352900 89412.000000 254 489.799400 3803.000000 11 490.054600 3594.000000 10 490.352500 46206.000000 131 490.693000 1700.000000 5 491.353100 9133.000000 26 503.893100 1700.000000 5 513.189500 1700.000000 5 540.247800 1700.000000 5 544.544800 2255.000000 6 558.809200 1700.000000 5 573.626200 1700.000000 5 603.416900 3188.000000 9 613.895600 1700.000000 5 621.394600 9625.000000 27 622.401100 8005.000000 23 653.416700 2255.000000 6 655.137300 1700.000000 5 669.430800 1700.000000 5 670.176900 1700.000000 5 695.411100 1700.000000 5 704.028200 1700.000000 5 769.747700 1700.000000 5 773.591700 1700.000000 5 774.233300 2255.000000 6 781.657600 1700.000000 5 783.458700 351317.000000 999 783.700800 8466.000000 24 783.942900 8368.000000 24 784.454200 182111.000000 518 784.965700 5282.000000 15 785.450400 47573.000000 135 786.474100 12881.000000 37 786.905400 1700.000000 5 792.089500 1700.000000 5 866.597700 1700.000000 5 880.087100 1700.000000 5 891.986500 1700.000000 5 935.203700 2255.000000 6 935.585800 1700.000000 5 966.882600 1700.000000 5 977.910000 1700.000000 5 996.751600 1700.000000 5 1049.710700 1700.000000 5 1053.450100 1700.000000 5 1075.931700 1700.000000 5 1095.690500 1700.000000 5 1118.294700 1700.000000 5 1198.877000 1700.000000 5 1262.688400 1700.000000 5 1292.743000 1700.000000 5 1353.029200 1700.000000 5 1404.299400 1700.000000 5 1415.774000 2255.000000 6 1451.173600 1700.000000 5 1478.536800 1700.000000 5 //