ACCESSION: MSBNK-RIKEN-PR304371
RECORD_TITLE: Saikosaponin C; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Saikosaponin C
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₈H₇₈O₁₇
CH$EXACT_MASS: 927.135
CH$SMILES: CC1OC(OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3CCC4(C)C(CCC5(C)C4C=CC4=C6CC(C)(C)CCC6(CO)C(O)CC54C)C3(C)C)C(O)C2O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C48H78O17/c1-22-31(52)33(54)37(58)41(61-22)65-39-26(20-60-40-36(57)34(55)32(53)25(19-49)62-40)63-42(38(59)35(39)56)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-23-24-17-43(2,3)15-16-48(24,21-50)29(51)18-47(23,46)8/h9-10,22,25-42,49-59H,11-21H2,1-8H3
CH$LINK: INCHIKEY PYJMYPPFWASOJX-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.286016
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 927.5311775

PK$SPLASH: splash10-00di-0323900000-10f3b14410a049625089
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  85.028 134.0 134
  85.03326 62.0 62
  129.05151 58.0 58
  129.06302 76.0 76
  144.76805 65.0 65
  147.0683 283.0 283
  163.06262 58.0 58
  189.17152 163.0 163
  195.05721 58.0 58
  207.16872 58.0 58
  233.1918 62.0 62
  255.08572 76.0 76
  273.08441 72.0 72
  273.09378 65.0 65
  274.09995 94.0 94
  299.22476 58.0 58
  305.21497 58.0 58
  309.11151 399.0 399
  309.12405 149.0 149
  327.12338 58.0 58
  403.33224 141.0 141
  404.34 62.0 62
  408.98553 65.0 65
  413.91333 58.0 58
  421.34637 1000.0 999
  422.3345 203.0 203
  422.35944 120.0 120
  423.35675 123.0 123
  439.33392 91.0 91
  439.35538 58.0 58
  439.37805 65.0 65
  583.39886 58.0 58
  601.41461 65.0 65
  603.44714 58.0 58
  747.47333 58.0 58
  769.80927 69.0 69
  909.51416 58.0 58
//