MassBank Record: TY000196



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

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