ACCESSION: MSBNK-Univ_Toyama-TY000197
RECORD_TITLE: Chikusetsusaponin III; LC-ESI-ITTOF; MS; [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$LINK: CAS 29845-71-4
CH$LINK: INCHIKEY ZICDJKZDHVLVOD-HUGMCNGHSA-N

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$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 21.414117 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 915.522400

PK$SPLASH: splash10-016r-0000000009-d74d749191bab7562055
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  265.876000 3563.000000 7
  329.117800 3563.000000 7
  336.515800 3563.000000 7
  389.143400 3563.000000 7
  487.257400 3563.000000 7
  510.262400 3563.000000 7
  511.196300 3563.000000 7
  517.276200 16608.000000 33
  517.779000 11753.000000 23
  518.282000 3563.000000 7
  537.066600 3563.000000 7
  560.841200 3563.000000 7
  597.280700 3563.000000 7
  656.550700 3563.000000 7
  793.784100 3563.000000 7
  903.784000 3563.000000 7
  915.086300 3563.000000 7
  915.522400 507973.000000 999
  915.813200 8492.000000 17
  916.045900 92544.000000 182
  916.540400 268519.000000 528
  916.831400 10086.000000 20
  917.035100 25996.000000 51
  917.529900 79376.000000 156
  917.937400 3563.000000 7
  918.549000 5230.000000 10
  938.519800 6825.000000 13
  939.550500 3563.000000 7
  945.539600 38288.000000 75
  946.042000 45425.000000 89
  946.544600 25278.000000 50
  947.047300 6930.000000 14
  947.550100 6523.000000 13
  948.230600 3563.000000 7
  951.488500 23875.000000 47
  952.526300 16535.000000 33
  953.505300 14109.000000 28
  961.534200 59252.000000 117
  962.517800 29606.000000 58
  963.561600 10086.000000 20
  975.080500 3563.000000 7
  975.560700 269696.000000 530
  976.071000 25966.000000 51
  976.551400 155703.000000 306
  977.062000 6825.000000 13
  977.542700 44686.000000 88
  978.053600 3563.000000 7
  978.534500 31817.000000 63
  979.526800 13138.000000 26
  1025.745500 3563.000000 7
  1029.503800 106862.000000 210
  1030.182300 3563.000000 7
  1030.521600 58430.000000 115
  1031.509000 14109.000000 28
  1034.597700 3563.000000 7
  1044.046800 3563.000000 7
  1065.425100 3563.000000 7
  1083.158000 3563.000000 7
  1092.794000 3563.000000 7
  1206.240700 3563.000000 7
  1373.790200 6825.000000 13
  1374.288900 10018.000000 20
  1374.787700 6825.000000 13
  1375.322200 3563.000000 7
  1375.821200 3563.000000 7
  1835.612000 3563.000000 7
  1964.957700 3563.000000 7
//