ACCESSION: MSBNK-RIKEN-PR304348
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$SPLASH: splash10-00fr-0203911103-af8de9b9ddbe1a7a3d8d
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  111.01539 110.0 110
  121.09731 52.0 52
  127.03687 52.0 52
  127.23069 52.0 52
  129.04811 117.0 117
  129.06035 74.0 74
  163.15195 52.0 52
  187.15202 55.0 55
  255.08008 68.0 68
  293.12506 68.0 68
  308.80457 52.0 52
  309.09583 61.0 61
  309.11826 262.0 262
  309.13885 55.0 55
  327.12018 52.0 52
  345.9592 74.0 74
  399.53769 65.0 65
  403.3197 126.0 126
  403.34375 126.0 126
  404.33398 52.0 52
  409.3407 55.0 55
  421.34442 1000.0 999
  422.34412 58.0 58
  422.36035 126.0 126
  423.33203 52.0 52
  471.17453 61.0 61
  471.19669 52.0 52
  489.16394 68.0 68
  572.3172 55.0 55
  583.42615 194.0 194
  585.21051 52.0 52
  601.42462 71.0 71
  603.42334 65.0 65
  604.44836 58.0 58
  622.2384 58.0 58
  647.83435 55.0 55
  746.44873 52.0 52
  748.44287 81.0 81
  763.45135 52.0 52
  765.45435 52.0 52
  765.49951 52.0 52
  765.53351 55.0 55
  846.49506 52.0 52
  856.03583 65.0 65
  878.49438 58.0 58
  909.48535 52.0 52
  927.54089 579.0 578
//