ACCESSION: MSBNK-RIKEN-PR308351
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: registered in RIKEN PlaSMA

CH$NAME: Soyasaponin Bb
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₈H₇₈O₁₈
CH$EXACT_MASS: 943.134
CH$SMILES: CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 7.11665
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 941.51153924783

PK$SPLASH: splash10-01ox-3920100002-fb73567b8d8266cd05aa
PK$NUM_PEAK: 153
PK$PEAK: m/z int. rel.int.
  53.03684 15.0 15
  55.21439 9.0 9
  59.01152 28.0 28
  59.01627 51.0 51
  67.01905 10.0 10
  71.0148 126.0 126
  72.01685 24.0 24
  73.02905 36.0 36
  75.00604 40.0 40
  75.01045 41.0 41
  77.646 10.0 10
  83.01354 11.0 11
  84.01566 17.0 17
  85.02685 184.0 184
  85.0323 121.0 121
  86.03419 12.0 12
  87.0331 29.0 29
  89.02315 287.0 287
  90.03057 10.0 10
  95.01481 89.0 89
  99.00652 58.0 58
  101.0228 305.0 305
  102.02743 34.0 34
  103.03812 234.0 234
  103.04218 129.0 129
  111.007 25.0 25
  112.01767 22.0 22
  113.02415 404.0 404
  114.02815 31.0 31
  115.0053 16.0 16
  115.04092 79.0 79
  117.62489 10.0 10
  119.03235 334.0 334
  120.03564 45.0 45
  120.04699 13.0 13
  123.04401 16.0 16
  125.02191 21.0 21
  127.04308 15.0 15
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  130.71068 9.0 9
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  132.03899 10.0 10
  139.00513 115.0 115
  143.03593 351.0 351
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  145.03928 12.0 12
  145.04965 44.0 44
  149.0424 11.0 11
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  158.01903 9.0 9
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  178.84828 18.0 18
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  249.05186 9.0 9
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  403.11481 9.0 9
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  733.44653 55.0 55
  733.47552 50.0 50
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  795.45874 33.0 33
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  941.50586 1000.0 999
//