ACCESSION: MSBNK-RIKEN-PR304352
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$SPLASH: splash10-00b9-0011801219-a3ffff0642f2b1d186ad
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  237.08362 69.0 69
  273.09018 105.0 105
  273.10406 56.0 56
  309.11804 128.0 128
  309.13599 53.0 53
  325.11786 53.0 53
  403.31274 53.0 53
  405.3367 66.0 66
  421.33817 112.0 112
  421.35736 105.0 105
  421.37875 56.0 56
  422.34085 56.0 56
  422.39008 59.0 59
  423.34692 53.0 53
  471.16235 105.0 105
  471.17911 227.0 227
  471.19562 118.0 118
  471.3768 59.0 59
  472.09531 79.0 79
  472.18893 56.0 56
  489.16592 112.0 112
  583.38379 56.0 56
  601.38251 53.0 53
  620.4397 53.0 53
  684.48157 56.0 56
  765.43018 76.0 76
  765.47772 128.0 128
  766.00879 56.0 56
  766.47345 53.0 53
  782.48126 56.0 56
  846.49713 59.0 59
  847.50476 99.0 99
  891.53876 53.0 53
  892.52252 72.0 72
  909.49408 66.0 66
  911.51898 53.0 53
  926.53168 53.0 53
  927.43835 66.0 66
  927.53186 1000.0 999
  927.57483 214.0 214
//