ACCESSION: MSBNK-RIKEN-PR308928
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: Annotation level-1

CH$NAME: Soyasaponin Bb
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₈H₇₈O₁₈
CH$EXACT_MASS: 943.134
CH$SMILES: O=C(O)C8OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CC(O)C5(C)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(OC7OC(CO)C(O)C(O)C7(OC6OC(C)C(O)C(O)C6(O)))C(O)C8(O)
CH$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)
CH$LINK: INCHIKEY PTDAHAWQAGSZDD-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 7.12
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 987.51702

PK$SPLASH: splash10-0006-0000000009-118c306eff3c435aff2a
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  85.02546 19.0 1
  120.03427 19.0 1
  131.03311 24.0 2
  158.01079 18.0 1
  179.05276 20.0 1
  247.08746 18.0 1
  373.39267 19.0 1
  434.33859 39.0 3
  435.09091 39.0 3
  436.92136 21.0 1
  437.95718 18.0 1
  447.3537 20.0 1
  457.16724 21.0 1
  464.92902 18.0 1
  469.51068 20.0 1
  471.30618 33.0 2
  474.58035 18.0 1
  484.38495 18.0 1
  494.22797 20.0 1
  510.24942 18.0 1
  513.91949 22.0 2
  520.61035 18.0 1
  527.18414 18.0 1
  529.1217 34.0 2
  534.3255 21.0 1
  537.30634 22.0 2
  540.68134 23.0 2
  575.08636 19.0 1
  585.38135 28.0 2
  606.4679 18.0 1
  606.56726 20.0 1
  632.30786 21.0 1
  673.7536 26.0 2
  700.55737 20.0 1
  774.95819 18.0 1
  785.98981 23.0 2
  794.69684 25.0 2
  800.08496 20.0 1
  809.14532 39.0 3
  867.82727 24.0 2
  881.46088 18.0 1
  882.85217 28.0 2
  883.15912 25.0 2
  890.27356 18.0 1
  897.49121 18.0 1
  918.50494 31.0 2
  923.4726 20.0 1
  923.50903 43.0 3
  924.80548 22.0 2
  926.5354 26.0 2
  926.7923 23.0 2
  936.94318 48.0 3
  940.6059 18.0 1
  941.41852 33.0 2
  941.51147 14039.0 999
  941.59576 36.0 3
  942.29028 18.0 1
  942.51514 7744.0 551
  942.61877 23.0 2
  942.67566 26.0 2
  943.29144 25.0 2
  943.51697 2774.0 197
  943.60944 25.0 2
  944.05078 26.0 2
  944.41052 33.0 2
  944.50037 191.0 14
  944.52216 454.0 32
  944.57458 42.0 3
  945.49762 36.0 3
  945.53546 39.0 3
  946.09344 36.0 3
  946.4939 20.0 1
  963.64655 27.0 2
  987.51599 2141.0 152
//