ACCESSION: MSBNK-Univ_Toyama-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
CH$LINK: INCHIKEY WRYJYFCCMSVEPQ-ORAXXRKOSA-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 19.405383 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT 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
//