MassBank Record: TY000113



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

ACCESSION: TY000113
RECORD_TITLE: Saikosaponin C; LC-ESI-ITTOF; MS2; [M-H]-
DATE: 2016.01.19 (Created 2010.06.30, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Saikosaponin C CH$NAME: (3beta,16beta)-13,28-Epoxy-16-hydroxyolean-11-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-[beta-D-glucopyranosyl-(1-6)]-beta-D-glucopyranoside CH$NAME: Oleanane beta-D-glucopyranoside deriv. CH$COMPOUND_CLASS: Natural Product; Saponin CH$FORMULA: C48H78O17 CH$EXACT_MASS: 926.52390 CH$SMILES: C(C)(C([H])94)(CCC(C98C)([H])C(C(CC8)OC(O6)(C(O)C(O)C(C6COC(O7)C(C(C(C7CO)O)O)O)OC(C(O)5)(OC(C)C(O)C5O)[H])[H])(C)C)C(C2)(C(C=C4)(C3([H])1)OCC(CCC(C)(C)C3)1C(O)2)C CH$IUPAC: InChI=1S/C48H78O17/c1-22-30(51)32(53)36(57)40(61-22)65-38-24(20-59-39-35(56)33(54)31(52)23(19-49)62-39)63-41(37(58)34(38)55)64-29-11-12-44(6)25(43(29,4)5)9-13-45(7)26(44)10-14-48-27-17-42(2,3)15-16-47(27,21-60-48)28(50)18-46(45,48)8/h10,14,22-41,49-58H,9,11-13,15-21H2,1-8H3/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,44-,45+,46-,47+,48-/m0/s1 CH$LINK: CAS 20736-08-7
AC$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$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV AC$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 17.205367 min
MS$FOCUSED_ION: BASE_PEAK 779.456100 MS$FOCUSED_ION: PRECURSOR_M/Z 925.515300
PK$SPLASH: splash10-02w9-0000104900-946a0f1f0456a4479072 PK$NUM_PEAK: 154 PK$PEAK: m/z int. rel.int. 146.693900 1700.000000 13 154.810500 1700.000000 13 157.500300 1700.000000 13 162.557100 1700.000000 13 164.917900 1700.000000 13 167.892900 1700.000000 13 177.182100 1700.000000 13 181.816700 1700.000000 13 183.583200 1700.000000 13 213.120000 1700.000000 13 217.746200 1700.000000 13 224.951400 1700.000000 13 236.747400 1700.000000 13 253.352100 1700.000000 13 271.405200 1700.000000 13 275.552800 1700.000000 13 307.350400 1700.000000 13 310.051700 1700.000000 13 318.501100 1700.000000 13 327.342100 1700.000000 13 345.315800 1700.000000 13 349.632700 1700.000000 13 355.696100 1700.000000 13 392.313600 1700.000000 13 398.523700 1700.000000 13 421.086800 1700.000000 13 421.461500 1700.000000 13 434.662400 1700.000000 13 443.461400 1700.000000 13 447.030100 1700.000000 13 453.330100 4955.000000 39 454.333200 2255.000000 18 455.357900 12452.000000 97 456.342700 4320.000000 34 457.349100 1700.000000 13 457.719100 1700.000000 13 463.493600 1700.000000 13 490.522700 1700.000000 13 497.356900 1700.000000 13 497.978500 1700.000000 13 528.518900 1700.000000 13 536.858100 1700.000000 13 538.640800 1700.000000 13 561.447400 1700.000000 13 563.361700 1700.000000 13 590.994300 1700.000000 13 591.555100 1700.000000 13 599.387200 1700.000000 13 610.092000 1700.000000 13 614.657800 1700.000000 13 617.400600 75533.000000 588 617.639400 1700.000000 13 617.902100 2255.000000 18 618.093200 1700.000000 13 618.403900 70801.000000 551 618.786300 1700.000000 13 619.049200 1700.000000 13 619.407900 35576.000000 277 620.412800 5464.000000 43 622.113400 1700.000000 13 624.992900 1700.000000 13 648.586500 1700.000000 13 653.686900 1700.000000 13 658.338600 1700.000000 13 671.172300 1700.000000 13 689.014700 1700.000000 13 708.113600 1700.000000 13 718.585100 1700.000000 13 722.015200 1700.000000 13 727.266400 1700.000000 13 745.205100 1700.000000 13 745.441200 3811.000000 30 755.655800 2255.000000 18 761.451900 15137.000000 118 762.433400 5511.000000 43 763.468500 82025.000000 638 763.999700 1700.000000 13 764.212200 1700.000000 13 764.451300 47060.000000 366 765.062500 2255.000000 18 765.461200 18928.000000 147 766.471900 9179.000000 71 767.190400 1700.000000 13 779.456100 128340.000000 999 779.724400 2255.000000 18 779.885400 2255.000000 18 780.234300 2255.000000 18 780.449100 65425.000000 509 780.878700 2255.000000 18 781.469500 37961.000000 295 782.463800 11753.000000 91 782.732600 1700.000000 13 788.631500 1700.000000 13 809.274600 1700.000000 13 809.903500 1700.000000 13 812.257100 1700.000000 13 843.081500 1700.000000 13 861.626000 1700.000000 13 876.584100 1700.000000 13 877.950300 1700.000000 13 890.752800 1700.000000 13 897.332700 1700.000000 13 913.932100 1700.000000 13 928.866800 1700.000000 13 946.433800 1700.000000 13 956.720100 1700.000000 13 962.584500 1700.000000 13 971.040500 1700.000000 13 971.280100 1700.000000 13 972.238700 1700.000000 13 976.077800 1700.000000 13 986.191400 1700.000000 13 999.666200 1700.000000 13 1013.813700 1700.000000 13 1025.597100 1700.000000 13 1028.399500 1700.000000 13 1030.527000 1700.000000 13 1032.502200 1700.000000 13 1064.363400 1700.000000 13 1070.737100 1700.000000 13 1100.371400 1700.000000 13 1112.902500 1700.000000 13 1113.415500 1700.000000 13 1130.571700 1700.000000 13 1138.339600 1700.000000 13 1170.564800 1700.000000 13 1173.624400 1700.000000 13 1184.976300 1700.000000 13 1188.154000 1700.000000 13 1193.559300 1700.000000 13 1217.213000 1700.000000 13 1221.172200 1700.000000 13 1223.759200 2255.000000 18 1256.515500 1700.000000 13 1258.696400 1700.000000 13 1267.165500 1700.000000 13 1267.849700 1700.000000 13 1282.261100 1700.000000 13 1291.361400 1700.000000 13 1309.276000 1700.000000 13 1335.378400 1700.000000 13 1348.049900 1700.000000 13 1372.148200 1700.000000 13 1374.712300 1700.000000 13 1377.849500 1700.000000 13 1397.896800 1700.000000 13 1422.434800 1700.000000 13 1427.549500 1700.000000 13 1442.656800 1700.000000 13 1445.139800 1700.000000 13 1448.356300 1700.000000 13 1465.963600 1700.000000 13 1467.435700 1700.000000 13 1494.356700 1700.000000 13 //