ACCESSION: MSBNK-RIKEN-PR304291
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$SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)C[C@@H](O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]1O
CH$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)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
CH$LINK: INCHIKEY PTDAHAWQAGSZDD-IOVCITQVSA-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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 7.092883
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 943.5260921

PK$SPLASH: splash10-0006-0111922207-f697fbaaaffc8bcafc73
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  109.10292 9.0 9
  129.05728 15.0 15
  141.01936 14.0 14
  147.06552 32.0 32
  159.0264 17.0 17
  163.05959 31.0 31
  163.14658 7.0 7
  177.16241 15.0 15
  189.1615 15.0 15
  193.16508 6.0 6
  195.17676 15.0 15
  201.16539 6.0 6
  203.18073 37.0 37
  205.1606 7.0 7
  207.17648 11.0 11
  215.17764 9.0 9
  215.19235 6.0 6
  217.1937 42.0 42
  219.1761 19.0 19
  221.18936 7.0 7
  231.18152 6.0 6
  233.19484 9.0 9
  245.19392 8.0 8
  247.20764 15.0 15
  248.20845 6.0 6
  261.23193 7.0 7
  269.05643 5.0 5
  287.07288 9.0 9
  287.08453 6.0 6
  287.242 6.0 6
  297.25375 6.0 6
  305.06546 6.0 6
  305.08325 11.0 11
  309.11655 24.0 24
  309.13077 5.0 5
  315.26733 14.0 14
  323.08295 6.0 6
  323.10065 28.0 28
  329.27798 5.0 5
  339.09506 13.0 13
  365.3132 7.0 7
  383.33246 11.0 11
  383.34467 6.0 6
  384.32748 5.0 5
  405.34677 15.0 15
  405.36496 17.0 17
  406.3345 6.0 6
  423.36258 330.0 330
  424.36588 110.0 110
  425.36002 12.0 12
  425.37405 24.0 24
  441.31827 8.0 8
  441.3721 423.0 423
  442.37564 125.0 125
  443.3732 14.0 14
  443.39581 6.0 6
  459.35629 5.0 5
  459.38162 26.0 26
  460.39548 7.0 7
  485.15363 6.0 6
  581.36127 10.0 10
  581.38721 13.0 13
  581.40674 14.0 14
  582.3894 17.0 17
  599.33844 7.0 7
  599.39673 207.0 207
  600.40173 62.0 62
  600.41833 19.0 19
  601.4118 14.0 14
  605.41223 8.0 8
  605.44098 31.0 31
  606.43909 11.0 11
  607.45966 5.0 5
  617.40515 74.0 74
  618.40363 37.0 37
  619.4184 6.0 6
  635.42017 77.0 77
  636.43048 15.0 15
  637.42651 13.0 13
  781.45178 17.0 17
  781.48413 15.0 15
  782.48242 12.0 12
  783.4986 5.0 5
  797.46552 145.0 145
  798.47125 77.0 77
  799.4834 9.0 9
  800.47021 6.0 6
  943.5249 1000.0 999
//