ACCESSION: MSBNK-RIKEN-PR308929
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: Annotation level-1

CH$NAME: Soyasaponin Ba
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₈H₇₈O₁₉
CH$EXACT_MASS: 959.133
CH$SMILES: O=C(O)C8OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CC(O)C5(C)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(OC7OC(CO)C(O)C(O)C7(OC6OC(CO)C(O)C(O)C6(O)))C(O)C8(O)
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 6.95
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 957.50645

PK$SPLASH: splash10-0a4i-0000000009-d7ee89ea0ba294621d0e
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  71.01012 22.0 1
  85.02716 111.0 6
  86.03245 18.0 1
  89.01846 20.0 1
  91.36858 19.0 1
  113.02589 27.0 2
  119.02464 18.0 1
  131.03511 24.0 1
  139.00688 40.0 2
  146.84505 21.0 1
  148.56337 18.0 1
  160.34805 18.0 1
  161.045 139.0 8
  179.05548 223.0 12
  179.06207 69.0 4
  180.0574 47.0 3
  207.45084 22.0 1
  221.06491 246.0 14
  224.79256 33.0 2
  263.06226 33.0 2
  263.08435 93.0 5
  264.07471 68.0 4
  265.07785 18.0 1
  289.62415 18.0 1
  309.26385 18.0 1
  322.93588 20.0 1
  365.63507 19.0 1
  396.65326 30.0 2
  422.52774 21.0 1
  443.2674 36.0 2
  448.92648 25.0 1
  453.26224 21.0 1
  457.24396 23.0 1
  457.38135 20.0 1
  459.42371 21.0 1
  459.64532 18.0 1
  465.89301 22.0 1
  471.98309 29.0 2
  520.73639 25.0 1
  525.37933 20.0 1
  525.40533 21.0 1
  526.40857 20.0 1
  527.38141 20.0 1
  528.34406 24.0 1
  530.38202 42.0 2
  530.65991 18.0 1
  537.09387 18.0 1
  537.38824 18.0 1
  566.17737 25.0 1
  566.23975 18.0 1
  567.46741 19.0 1
  597.37115 52.0 3
  597.40002 76.0 4
  598.38165 40.0 2
  615.36285 39.0 2
  615.40308 85.0 5
  616.41107 20.0 1
  625.13196 21.0 1
  629.57111 27.0 2
  633.41626 19.0 1
  667.427 39.0 2
  707.72565 24.0 1
  733.47076 23.0 1
  733.48853 22.0 1
  736.63831 22.0 1
  751.46063 21.0 1
  774.49603 28.0 2
  798.75366 20.0 1
  860.6012 19.0 1
  863.29401 18.0 1
  892.56702 19.0 1
  895.49457 20.0 1
  895.52698 18.0 1
  897.45844 42.0 2
  897.49457 35.0 2
  929.91852 20.0 1
  938.22217 18.0 1
  939.42719 18.0 1
  939.50006 215.0 12
  940.50879 20.0 1
  940.54681 33.0 2
  941.401 20.0 1
  941.4953 24.0 1
  942.26056 21.0 1
  957.43073 52.0 3
  957.50562 17940.0 999
  957.59247 90.0 5
//