ACCESSION: MSBNK-RIKEN-PR310403
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: Annotation level-1

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 6.29
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 927.53118

PK$SPLASH: splash10-00fr-0203911103-af8de9b9ddbe1a7a3d8d
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  111.01539 34.0 110
  121.09731 16.0 52
  127.03687 16.0 52
  127.23069 16.0 52
  129.04811 36.0 116
  129.06035 23.0 74
  163.15195 16.0 52
  187.15202 17.0 55
  255.08008 21.0 68
  293.12506 21.0 68
  308.80457 16.0 52
  309.09583 19.0 61
  309.11826 81.0 262
  309.13885 17.0 55
  327.12018 16.0 52
  345.9592 23.0 74
  399.53769 20.0 65
  403.3197 39.0 126
  403.34375 39.0 126
  404.33398 16.0 52
  409.3407 17.0 55
  421.34442 309.0 999
  422.34412 18.0 58
  422.36035 39.0 126
  423.33203 16.0 52
  471.17453 19.0 61
  471.19669 16.0 52
  489.16394 21.0 68
  572.3172 17.0 55
  583.42615 60.0 194
  585.21051 16.0 52
  601.42462 22.0 71
  603.42334 20.0 65
  604.44836 18.0 58
  622.2384 18.0 58
  647.83435 17.0 55
  746.44873 16.0 52
  748.44287 25.0 81
  763.45135 16.0 52
  765.45435 16.0 52
  765.49951 16.0 52
  765.53351 17.0 55
  846.49506 16.0 52
  856.03583 20.0 65
  878.49438 18.0 58
  909.48535 16.0 52
  927.54089 179.0 579
//