ACCESSION: MSBNK-RIKEN-PR308367
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$SPLASH: splash10-0770-3940000002-eee46f4a053b4aa0939f
PK$NUM_PEAK: 176
PK$PEAK: m/z int. rel.int.
  50.60725 8.0 8
  59.01188 39.0 39
  59.01616 19.0 19
  71.01405 74.0 74
  73.03271 14.0 14
  74.1626 7.0 7
  75.00784 17.0 17
  75.01266 6.0 6
  76.00679 11.0 11
  84.99612 9.0 9
  85.02823 357.0 357
  85.99809 6.0 6
  87.00584 13.0 13
  87.0154 14.0 14
  88.01285 6.0 6
  89.0238 343.0 343
  90.02323 6.0 6
  95.01024 24.0 24
  95.01637 44.0 44
  95.02365 6.0 6
  97.03133 10.0 10
  99.00383 15.0 15
  99.00899 17.0 17
  100.40514 6.0 6
  101.02428 294.0 294
  101.10834 6.0 6
  103.03244 6.0 6
  107.0341 6.0 6
  111.00391 8.0 8
  111.04235 6.0 6
  112.01368 12.0 12
  113.02357 222.0 222
  114.02236 12.0 12
  115.00193 6.0 6
  116.11209 6.0 6
  119.03371 313.0 313
  119.05027 7.0 7
  119.49748 6.0 6
  120.03329 6.0 6
  120.03799 6.0 6
  121.03914 13.0 13
  125.79556 6.0 6
  129.02315 17.0 17
  130.02367 9.0 9
  131.03534 197.0 197
  138.99736 60.0 60
  139.0031 167.0 167
  141.01172 6.0 6
  143.03429 171.0 171
  144.03593 7.0 7
  148.53152 7.0 7
  149.04384 18.0 18
  152.04353 8.0 8
  157.01067 48.0 48
  157.01924 14.0 14
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  161.86336 6.0 6
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  221.06628 1000.0 999
  222.07181 81.0 81
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  457.37094 79.0 79
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  597.37811 41.0 41
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  957.53406 123.0 123
//