ACCESSION: MSBNK-RIKEN-PR308352
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$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 987.51701855183

PK$SPLASH: splash10-0006-1310000009-77d350cb75335369f1e8
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
  59.00959 6.0 6
  59.01792 9.0 9
  71.01676 9.0 9
  73.02882 6.0 6
  75.0052 5.0 5
  75.01157 24.0 24
  76.01235 19.0 19
  85.01929 8.0 8
  85.02724 117.0 117
  86.03359 5.0 5
  89.02414 38.0 38
  95.01003 20.0 20
  99.00095 7.0 7
  99.00713 5.0 5
  101.0232 88.0 88
  102.02608 5.0 5
  103.04167 20.0 20
  103.97015 8.0 8
  113.02189 27.0 27
  115.04162 21.0 21
  119.0354 65.0 65
  129.02136 7.0 7
  131.03027 37.0 37
  131.0351 14.0 14
  132.03662 7.0 7
  134.79309 7.0 7
  139.00354 57.0 57
  140.01082 6.0 6
  143.03419 23.0 23
  143.04202 14.0 14
  144.0405 5.0 5
  146.06358 6.0 6
  157.00282 14.0 14
  157.01445 57.0 57
  161.03941 21.0 21
  161.04977 19.0 19
  163.03246 7.0 7
  163.04472 8.0 8
  163.05695 29.0 29
  163.06525 59.0 59
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  165.05777 6.0 6
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  205.07268 159.0 159
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  944.55853 18.0 18
  944.67371 6.0 6
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  972.31689 9.0 9
//