MassBank Record: TY000198



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

ACCESSION: TY000198
RECORD_TITLE: Chikusetsusaponin III; LC-ESI-ITTOF; MS2; [M-H]-
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Chikusetsusaponin III CH$NAME: (3beta,12beta)-12,20-Dihydroxydammar-24-en-3-yl O-beta-D-glucopyranosyl-(1-2)-O-[beta-D-xylopyranosyl-(1-6)]-beta-D-glucopyranoside CH$NAME: Dammarane beta-D-glucopyranoside deriv. CH$COMPOUND_CLASS: Natural Product; Saponin CH$FORMULA: C47H80O17 CH$EXACT_MASS: 916.53955 CH$SMILES: OC(C(OCC(C(O)6)OC(C(OC(O7)C(O)C(C(C7CO)O)O)C6O)OC(C5(C)C)CCC(C5([H])2)(C([H])(C4)C(C(C)(C(C4O)([H])3)CCC([H])(C(C)(O)CCC=C(C)C)3)(C)CC2)C)1)C(C(O)CO1)O CH$IUPAC: InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,58)23-11-16-46(7)31(23)24(49)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-42-39(64-41-38(57)35(54)33(52)26(19-48)61-41)36(55)34(53)27(62-42)21-60-40-37(56)32(51)25(50)20-59-40/h10,23-42,48-58H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,44-,45+,46+,47-/m0/s1 CH$LINK: CAS 29845-71-4
AC$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$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000) 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$CHROMATOGRAPHY: RETENTION_TIME 21.188700 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 459.391400 MS$FOCUSED_ION: PRECURSOR_M/Z 915.528100
PK$SPLASH: splash10-05fr-0003819600-efefb508263b50f16604 PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 120.689000 1896.000000 6 373.271100 9751.000000 32 374.274400 1896.000000 6 375.279000 140679.000000 458 376.284900 39439.000000 129 377.292200 3040.000000 10 439.347400 1896.000000 6 441.364000 7443.000000 24 443.344700 1896.000000 6 445.289300 2451.000000 8 459.391400 306548.000000 999 459.556200 5823.000000 19 459.762200 7892.000000 26 460.050700 2451.000000 8 460.380600 136850.000000 446 461.391400 24300.000000 79 494.645900 1896.000000 6 519.332700 10243.000000 33 520.340500 4187.000000 14 529.388800 5331.000000 17 530.384300 2451.000000 8 537.333900 45350.000000 148 537.712600 1896.000000 6 538.336700 13466.000000 44 539.318200 3631.000000 12 556.049600 1896.000000 6 603.426100 18377.000000 60 604.418000 10636.000000 35 605.410700 6431.000000 21 618.509000 1896.000000 6 621.428200 242983.000000 792 621.667700 5284.000000 17 621.859400 5755.000000 19 622.147000 3040.000000 10 622.434700 154068.000000 502 623.442100 49621.000000 162 624.450200 12466.000000 41 735.466900 1896.000000 6 753.480000 71586.000000 233 754.482700 32047.000000 104 754.905100 1896.000000 6 755.486100 13563.000000 44 783.475100 119887.000000 391 784.497600 82727.000000 270 785.009100 1896.000000 6 785.493800 34747.000000 113 786.490600 6537.000000 21 787.515100 1896.000000 6 869.221600 1896.000000 6 976.281200 1896.000000 6 1104.260300 1896.000000 6 1271.343200 1896.000000 6 1334.608900 1896.000000 6 1352.361100 1896.000000 6 //