ACCESSION: MSBNK-RIKEN-PR308918
RECORD_TITLE: Soyasapogenol B base + O-HexA-Pen-dHex; 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-3

CH$NAME: Soyasapogenol B base + O-HexA-Pen-dHex
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₇H₇₆O₁₇
CH$EXACT_MASS: 913.108
CH$SMILES: O=C(O)C8OC(OC5CCC4(C)(C(CCC2(C)(C4(CC=C1C3CC(C)(C)CC(O)C3(C)(CCC12(C)))))C5(C)(CO)))C(OC7OCC(O)C(O)C7(OC6OC(C)C(O)C(O)C6(O)))C(O)C8(O)
CH$IUPAC: InChI=1S/C47H76O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-37,39-41,48-56H,10-20H2,1-8H3,(H,57,58)
CH$LINK: INCHIKEY IBZLICPLPYSFNZ-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 7.28
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 911.5021

PK$SPLASH: splash10-03di-0000000009-84d3848576484d905fe4
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  59.01645 20.0 2
  85.02555 20.0 2
  89.01804 20.0 2
  113.01788 18.0 2
  131.03381 43.0 5
  157.01244 18.0 2
  163.05974 20.0 2
  201.02533 27.0 3
  205.06799 51.0 5
  205.07498 42.0 4
  247.08075 20.0 2
  277.08847 20.0 2
  295.10846 18.0 2
  296.5087 18.0 2
  370.84546 24.0 3
  411.43182 28.0 3
  435.12274 22.0 2
  458.3674 39.0 4
  464.2692 24.0 3
  480.65295 21.0 2
  481.95135 32.0 3
  482.53973 18.0 2
  492.95987 21.0 2
  506.76108 33.0 4
  509.10153 22.0 2
  525.37671 23.0 2
  572.42004 20.0 2
  624.35095 18.0 2
  630.70441 23.0 2
  632.40356 20.0 2
  661.00208 21.0 2
  668.66541 18.0 2
  690.70728 25.0 3
  890.75085 23.0 2
  911.36194 18.0 2
  911.5011 9387.0 999
  911.64642 18.0 2
//