ACCESSION: MSBNK-RIKEN-PR308349
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$SPLASH: splash10-074r-4940000002-9a6126c7223157b880c6
PK$NUM_PEAK: 162
PK$PEAK: m/z int. rel.int.
  59.01218 40.0 40
  59.96423 7.0 7
  67.0191 9.0 9
  71.0041 9.0 9
  71.01104 43.0 43
  71.01613 35.0 35
  73.02657 7.0 7
  74.03226 7.0 7
  74.52285 7.0 7
  74.66276 7.0 7
  75.00838 53.0 53
  81.03053 8.0 8
  83.01096 12.0 12
  84.02441 10.0 10
  85.02895 460.0 460
  86.02905 15.0 15
  86.0331 19.0 19
  87.00825 43.0 43
  89.02325 237.0 237
  90.03553 7.0 7
  95.01289 89.0 89
  99.00842 102.0 102
  100.00786 8.0 8
  101.0106 6.0 6
  101.02345 253.0 253
  102.02831 16.0 16
  103.02511 10.0 10
  104.90499 8.0 8
  107.03474 7.0 7
  110.34251 7.0 7
  111.00416 7.0 7
  111.0106 10.0 10
  112.01517 21.0 21
  113.02343 226.0 226
  113.03336 9.0 9
  115.03029 12.0 12
  119.0331 335.0 335
  119.05761 6.0 6
  119.628 8.0 8
  121.04086 7.0 7
  125.02212 6.0 6
  128.53163 7.0 7
  129.02699 8.0 8
  131.02866 77.0 77
  131.03648 103.0 103
  137.02094 8.0 8
  139.00275 263.0 263
  140.01051 28.0 28
  141.01459 9.0 9
  141.02264 12.0 12
  142.03584 6.0 6
  143.03357 71.0 71
  149.04274 52.0 52
  149.05263 16.0 16
  150.04871 9.0 9
  157.01372 110.0 110
  158.00871 6.0 6
  159.02223 26.0 26
  159.03435 7.0 7
  161.04445 332.0 332
  161.06064 5.0 5
  161.65662 9.0 9
  162.05008 36.0 36
  179.05469 457.0 457
  180.0596 24.0 24
  181.0549 8.0 8
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  221.06596 1000.0 999
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  223.07571 28.0 28
  231.04987 7.0 7
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  263.0762 188.0 188
  264.06296 9.0 9
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  273.42163 8.0 8
  323.09921 31.0 31
  327.00989 6.0 6
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  437.33575 14.0 14
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  463.29135 7.0 7
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  525.37622 39.0 39
  525.41028 14.0 14
  528.56152 7.0 7
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  550.26947 6.0 6
  553.39954 7.0 7
  562.18311 9.0 9
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  574.94507 7.0 7
  597.36554 9.0 9
  597.3877 22.0 22
  598.38605 11.0 11
  614.35431 7.0 7
  615.34863 8.0 8
  615.39606 93.0 93
  615.42639 6.0 6
  616.38452 57.0 57
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  617.42126 7.0 7
  633.39325 10.0 10
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  716.51337 7.0 7
  733.44 47.0 47
  733.47552 15.0 15
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  735.53186 9.0 9
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  778.43079 12.0 12
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  795.44073 40.0 40
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  939.50244 20.0 20
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  957.41949 10.0 10
  957.49927 798.0 797
  957.5816 7.0 7
//