ACCESSION: MSBNK-Univ_Toyama-TY000199
RECORD_TITLE: Chikusetsusaponin IV; 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$NAME: Chikusetsusaponin IV
CH$NAME: (3beta)-28-(beta-D-Glucopyranosyloxy)-28-oxoolean-12-en-3-yl 4-O-alpha-L-arabinofuranosyl-beta-D-glucopyranosiduronic acid
CH$NAME: Araloside A
CH$NAME: Oleanane beta-D-glucopyranosiduronic acid deriv.
CH$NAME: Chikusetsusaponin 4
CH$NAME: Oleanoside E
CH$COMPOUND_CLASS: Natural Product; Saponin
CH$FORMULA: C₄₇H₇₄O₁₈
CH$EXACT_MASS: 926.48752
CH$SMILES: C(C(O)1)(O)C(OC(C(C)(C)3)CCC(C8([H])4)(C)C3(CCC(C(C)(C(=CC8)6)CCC(C(OC(C7O)OC(C(O)C(O)7)CO)=O)(C5([H])6)CCC(C5)(C)C)4C)[H])OC(C(O)=O)C(OC(O2)C(C(C(CO)2)O)O)1
CH$IUPAC: InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)28(50)23(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)29(51)24(20-49)60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33+,34+,35-,36-,38-,39-,40+,44-,45+,46+,47-/m0/s1
CH$LINK: CAS 7518-22-1
CH$LINK: INCHIKEY KQSFNXMDCOFFGW-GNDIVNLPSA-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 15.205783 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 925.472600

PK$SPLASH: splash10-004i-0002000009-164b2d23ee7b367edc3f
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  215.201300 262782.000000 10
  485.237700 1105724.000000 41
  485.724600 262782.000000 10
  486.233100 208381.000000 8
  492.248200 3672055.000000 136
  492.738600 1889532.000000 70
  493.250700 783204.000000 29
  493.741700 316136.000000 12
  508.216500 208381.000000 8
  925.472600 26909461.000000 999
  925.969600 22117194.000000 821
  926.232800 401319.000000 15
  926.466800 17241322.000000 640
  926.993400 5679857.000000 211
  927.490800 2808402.000000 104
  927.988400 616598.000000 23
  928.456900 402010.000000 15
  982.483100 670928.000000 25
  982.965100 312572.000000 12
  988.456100 487636.000000 18
  1039.461500 792638.000000 29
  1040.484100 515298.000000 19
  1041.476300 208381.000000 8
  1388.714400 4399848.000000 163
  1389.215700 7787879.000000 289
  1389.717200 5915244.000000 220
  1390.218800 4202779.000000 156
  1390.756300 2175224.000000 81
  1391.222200 877430.000000 33
  1391.795700 199161.000000 7
  1852.923300 451801.000000 17
  1853.461000 208381.000000 8
  1854.371300 171500.000000 6
  1973.413800 199161.000000 7
//