ACCESSION: MSBNK-RIKEN-PR304305
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 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 6.969333
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 959.5210067

PK$SPLASH: splash10-0a4i-0110822009-b7ea74e28ff65199dda7
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  109.09721 5.0 5
  141.01857 6.0 6
  145.04904 22.0 22
  159.02583 8.0 8
  163.05917 74.0 74
  177.0394 14.0 14
  177.16579 16.0 16
  189.16417 15.0 15
  195.16954 7.0 7
  203.18021 28.0 28
  207.17622 14.0 14
  215.18181 9.0 9
  217.1889 9.0 9
  217.20244 8.0 8
  219.1711 7.0 7
  221.19051 13.0 13
  227.18292 6.0 6
  229.18871 6.0 6
  233.19341 16.0 16
  235.21077 6.0 6
  247.19562 5.0 5
  247.20975 10.0 10
  261.21796 9.0 9
  303.0697 7.0 7
  321.07486 16.0 16
  321.09235 14.0 14
  325.10806 8.0 8
  339.09113 23.0 23
  339.10764 6.0 6
  365.31689 8.0 8
  383.33533 13.0 13
  405.34805 38.0 38
  406.35181 11.0 11
  406.36487 10.0 10
  423.36151 288.0 288
  424.35617 46.0 46
  424.37308 48.0 48
  425.3714 9.0 9
  441.37271 362.0 362
  442.37869 101.0 101
  443.37689 24.0 24
  459.38693 16.0 16
  501.13385 6.0 6
  501.14905 9.0 9
  501.16724 8.0 8
  581.39221 32.0 32
  582.37952 8.0 8
  582.40546 8.0 8
  599.39282 182.0 182
  600.39758 72.0 72
  600.43304 11.0 11
  601.40375 6.0 6
  617.40497 82.0 82
  618.38348 12.0 12
  618.41638 28.0 28
  635.40717 31.0 31
  635.42694 32.0 32
  636.4209 20.0 20
  797.46198 25.0 25
  797.49066 9.0 9
  798.46979 10.0 10
  959.5191 1000.0 999
//