MassBank Record: TY000199



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

ACCESSION: 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
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$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$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 //