ACCESSION: MSBNK-RIKEN-PR304289
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$SPLASH: splash10-0a4i-0211712009-f2320994200f3b792ae1
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  109.10021 5.0 5
  141.01698 19.0 19
  145.0498 24.0 24
  149.12859 5.0 5
  159.02997 13.0 13
  159.03577 6.0 6
  163.06065 84.0 84
  163.15034 6.0 6
  173.13112 5.0 5
  175.14841 6.0 6
  177.03618 7.0 7
  177.04388 6.0 6
  177.16049 10.0 10
  177.17192 5.0 5
  187.15511 5.0 5
  189.15723 10.0 10
  189.1673 11.0 11
  191.17996 12.0 12
  193.15404 6.0 6
  201.15794 7.0 7
  203.17911 38.0 38
  205.16087 8.0 8
  207.17238 5.0 5
  215.18159 7.0 7
  217.1967 29.0 29
  218.20717 7.0 7
  219.16493 7.0 7
  219.1778 8.0 8
  221.19226 8.0 8
  229.19637 7.0 7
  233.18719 16.0 16
  247.1969 6.0 6
  273.22186 6.0 6
  303.07339 6.0 6
  315.2681 9.0 9
  321.08151 39.0 39
  325.1113 17.0 17
  326.11786 5.0 5
  329.27939 5.0 5
  339.08771 43.0 43
  339.10056 18.0 18
  365.20148 8.0 8
  365.31839 12.0 12
  383.32944 10.0 10
  405.35364 22.0 22
  406.35654 15.0 15
  423.36005 231.0 231
  424.36462 85.0 85
  425.36981 9.0 9
  441.37289 341.0 341
  442.37369 93.0 93
  442.38986 33.0 33
  443.37006 7.0 7
  443.38446 8.0 8
  443.39877 6.0 6
  459.34769 5.0 5
  459.38297 13.0 13
  459.40131 8.0 8
  460.39139 7.0 7
  501.14935 13.0 13
  581.38275 15.0 15
  581.4024 9.0 9
  582.40601 6.0 6
  599.3913 163.0 163
  600.39624 71.0 71
  601.39001 10.0 10
  601.40741 5.0 5
  617.40564 77.0 77
  618.40918 30.0 30
  635.40436 27.0 27
  635.4259 53.0 53
  636.42108 17.0 17
  797.44177 6.0 6
  797.48206 28.0 28
  798.47235 10.0 10
  798.49982 10.0 10
  959.43848 9.0 9
  959.51978 1000.0 999
  959.60168 6.0 6
//