ACCESSION: MSBNK-RIKEN-PR308386
RECORD_TITLE: Soyasaponin Ba; 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$NAME: Soyasaponin Ba
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₈H₇₈O₁₉
CH$EXACT_MASS: 959.133
CH$SMILES: CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1
CH$IUPAC: InChI=1S/C48H78O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61)
CH$LINK: INCHIKEY WFRQIKSNAYYUJZ-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 6.953817
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 957.50645384783

PK$SPLASH: splash10-0c09-3930000003-86a3db30f719882cd00b
PK$NUM_PEAK: 159
PK$PEAK: m/z int. rel.int.
  59.00873 11.0 11
  59.01611 27.0 27
  71.01347 92.0 92
  75.00593 66.0 66
  75.01567 6.0 6
  76.40676 9.0 9
  83.01406 7.0 7
  85.02892 452.0 452
  86.03423 31.0 31
  87.00679 15.0 15
  87.01099 32.0 32
  89.02572 197.0 197
  90.02608 8.0 8
  94.83295 6.0 6
  95.01413 32.0 32
  96.01811 6.0 6
  97.02573 6.0 6
  99.00869 108.0 108
  101.02408 263.0 263
  102.39256 6.0 6
  112.01397 23.0 23
  113.02383 274.0 274
  115.0369 6.0 6
  119.03508 282.0 282
  120.03846 6.0 6
  124.0187 7.0 7
  125.02546 18.0 18
  129.01627 8.0 8
  131.03432 306.0 306
  137.01686 8.0 8
  137.02362 16.0 16
  139.00339 226.0 226
  139.01201 37.0 37
  141.00394 6.0 6
  142.1445 7.0 7
  143.03629 125.0 125
  144.03621 6.0 6
  149.04543 61.0 61
  157.0136 82.0 82
  157.0206 24.0 24
  158.01846 7.0 7
  158.47379 8.0 8
  159.03149 30.0 30
  161.0448 345.0 345
  161.44655 7.0 7
  162.04773 25.0 25
  165.04782 7.0 7
  179.05415 449.0 449
  180.05988 42.0 42
  182.18987 7.0 7
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  203.23637 15.0 15
  220.81793 12.0 12
  221.06624 751.0 750
  221.08583 16.0 16
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  423.11789 21.0 21
  428.41055 9.0 9
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  615.50549 9.0 9
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  795.47125 20.0 20
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  957.50549 1000.0 999
  957.57935 8.0 8
//