ACCESSION: MSBNK-RIKEN-PR308927
RECORD_TITLE: Soyasaponin Bb; 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$NAME: Soyasaponin Bb
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₈H₇₈O₁₈
CH$EXACT_MASS: 943.134
CH$SMILES: O=C(O)C8OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CC(O)C5(C)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(OC7OC(CO)C(O)C(O)C7(OC6OC(C)C(O)C(O)C6(O)))C(O)C8(O)
CH$IUPAC: InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)
CH$LINK: INCHIKEY PTDAHAWQAGSZDD-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 NEGATIVE
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 7.12
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 941.51154

PK$SPLASH: splash10-0006-0000000009-a74f6d14783f88e63dae
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  66.43079 21.0 2
  85.02734 33.0 2
  101.02507 26.0 2
  119.03626 46.0 3
  139.00795 52.0 4
  143.04041 25.0 2
  158.02165 20.0 1
  163.06456 21.0 2
  164.07285 55.0 4
  164.45139 27.0 2
  205.0715 158.0 12
  247.07407 24.0 2
  247.08623 21.0 2
  249.09984 29.0 2
  265.05936 26.0 2
  270.6861 25.0 2
  289.08643 18.0 1
  297.73322 35.0 3
  367.44916 24.0 2
  389.83542 20.0 1
  397.30292 33.0 2
  419.44803 22.0 2
  424.94034 18.0 1
  437.36649 20.0 1
  458.3909 54.0 4
  472.1058 18.0 1
  473.40018 19.0 1
  520.56519 24.0 2
  524.66882 33.0 2
  543.98291 19.0 1
  553.37842 18.0 1
  562.80865 19.0 1
  579.90582 29.0 2
  597.39667 24.0 2
  615.39734 58.0 4
  616.3949 44.0 3
  617.19049 20.0 1
  667.13782 23.0 2
  678.6109 21.0 2
  733.4527 52.0 4
  733.80054 20.0 1
  735.02356 18.0 1
  923.49219 37.0 3
  923.53595 51.0 4
  924.08807 20.0 1
  924.4538 29.0 2
  925.49359 18.0 1
  929.01129 18.0 1
  939.75403 20.0 1
  941.43317 22.0 2
  941.51166 13343.0 999
  941.57941 86.0 6
//