ACCESSION: MSBNK-Univ_Toyama-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$LINK: CAS 29845-71-4
CH$LINK: INCHIKEY ZICDJKZDHVLVOD-HUGMCNGHSA-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$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000)
AC$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$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT 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
//