ACCESSION: MSBNK-Univ_Toyama-TY000196
RECORD_TITLE: Saikosaponin D; 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$NAME: Saikosaponin D
CH$NAME: (3beta,4alpha,16alpha)-13,28-Epoxy-16,23-dihydroxyolean-11-en-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([H])54)(C1)(C)C([H])(CCC4(C(C7)(C(O8)(C(C(C8)6C(O)7)(CC(CC6)(C)C)[H])C=C5)C)C)C(C(OC(O3)([H])C(C(C(C3C)O)OC(C(O)2)(OC(C(C2O)O)CO)[H])O)C1)(C)CO
CH$IUPAC: InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1
CH$LINK: CAS 20874-52-6
CH$LINK: INCHIKEY KYWSCMDFVARMPN-LCSVLAELSA-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 22.000000 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 779.456100

PK$SPLASH: splash10-002f-0000000490-942951f64af8e9d5fa35
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  594.948900 370458.000000 22
  617.400600 264183.000000 16
  779.456100 16729167.000000 999
  779.724400 266523.000000 16
  780.449100 6162665.000000 368
  780.717500 210751.000000 13
  781.469500 2107050.000000 126
  782.006900 106816.000000 6
  782.463800 398615.000000 24
  815.437200 380205.000000 23
  816.425400 266523.000000 16
  825.456500 331004.000000 20
  826.478300 303389.000000 18
  827.473200 87911.000000 5
  839.486000 11158138.000000 666
  839.987200 213027.000000 13
  840.488600 6342314.000000 379
  840.767200 222343.000000 13
  841.491800 1773164.000000 106
  842.439900 11054405.000000 660
  842.969900 181539.000000 11
  843.444300 5024005.000000 300
  844.449300 1538284.000000 92
  845.454900 268863.000000 16
  893.450800 4657483.000000 278
  894.025400 106816.000000 6
  894.456400 2148312.000000 128
  895.462600 834096.000000 50
  896.440600 87911.000000 5
  897.390300 134431.000000 8
  1169.677300 995381.000000 59
  1170.203200 1639879.000000 98
  1170.696300 956689.000000 57
  1171.189500 435481.000000 26
  1171.682900 196572.000000 12
  1559.920300 689963.000000 41
  1560.413700 213633.000000 13
  1560.945200 673847.000000 40
  1561.438800 83386.000000 5
  1561.932500 326819.000000 20
//