MassBank Record: TY000194



 Saikosaponin B2; LC-ESI-ITTOF; MS2; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000194
RECORD_TITLE: Saikosaponin B2; 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$NAME: Saikosaponin B2 CH$NAME: (3beta,4alpha,16alpha)-16,23,28-Trihydroxyoleana-11,13(18)-dien-3-yl 6-deoxy-3-O-beta-D-glucopyranosyl-beta-D-galactopyranoside CH$COMPOUND_CLASS: Natural Product; Saponin CH$FORMULA: C42H68O13 CH$EXACT_MASS: 780.46599 CH$SMILES: C(C(O)1)C(C)(C3(C)7)C(C=CC3(C(C6)(C)C(CC7)(C(CO)(C(C6)OC([H])(C(O)4)OC(C)C(C(OC([H])(C5O)OC(CO)C(C5O)O)4)O)C)[H])[H])=C(C2)C1(CCC2(C)C)CO CH$IUPAC: InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1 CH$LINK: CAS 58316-41-9
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 19.405383 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 617.400600 MS$FOCUSED_ION: PRECURSOR_M/Z 779.458900
PK$SPLASH: splash10-014i-0000209000-5103d34134cda42a17bb PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 375.277700 16141.000000 17 391.305500 41317.000000 45 392.294600 10752.000000 12 403.295300 10846.000000 12 405.304800 5511.000000 6 406.311400 4935.000000 5 407.299800 12961.000000 14 421.303700 5464.000000 6 423.318000 70042.000000 76 424.326900 25442.000000 28 439.322700 144227.000000 156 440.330400 62462.000000 68 441.319000 6576.000000 7 451.327300 13928.000000 15 452.328100 11308.000000 12 465.336700 8179.000000 9 471.346700 64122.000000 69 472.348600 31259.000000 34 473.351600 9226.000000 10 514.365700 4400.000000 5 541.342800 23630.000000 26 542.349400 13008.000000 14 587.378800 4400.000000 5 617.400600 923862.000000 999 617.639400 10816.000000 12 617.830500 17589.000000 19 618.164900 10735.000000 12 618.403900 542061.000000 586 618.642900 6003.000000 6 618.858000 11564.000000 13 619.407900 201930.000000 218 619.838500 6991.000000 8 620.412800 33162.000000 36 621.418500 6020.000000 7 //