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MassBank Record: MSBNK-RIKEN-PR310670

Soyasapogenol B base + O-HexA-Hex-Pen; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR310670
RECORD_TITLE: Soyasapogenol B base + O-HexA-Hex-Pen; 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$NAME: Soyasapogenol B base + O-HexA-Hex-Pen
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C47H76O18
CH$EXACT_MASS: 929.107
CH$SMILES: O=C(O)C8OC(OC5CCC4(C)(C(CCC2(C)(C4(CC=C1C3CC(C)(C)CC(O)C3(C)(CCC12(C)))))C5(C)(CO)))C(OC7OC(CO)C(O)C(O)C7(OC6OCC(O)C(O)C6(O)))C(O)C8(O)
CH$IUPAC: InChI=1S/C47H76O18/c1-42(2)16-22-21-8-9-26-44(4)12-11-28(45(5,20-49)25(44)10-13-47(26,7)46(21,6)15-14-43(22,3)27(51)17-42)62-41-37(33(56)32(55)35(63-41)38(58)59)65-40-36(31(54)30(53)24(18-48)61-40)64-39-34(57)29(52)23(50)19-60-39/h8,22-37,39-41,48-57H,9-20H2,1-7H3,(H,58,59)
CH$LINK: INCHIKEY MADZMXIFUWFDJK-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 5.73
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 929.5091

PK$SPLASH: splash10-00b9-0112910107-127ed767d4c4fe105db8
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  133.04628 26.0 56
  141.02435 17.0 36
  163.05846 55.0 118
  205.16124 25.0 53
  217.19164 44.0 94
  257.21887 19.0 41
  259.20413 21.0 45
  313.06186 24.0 51
  323.10767 33.0 71
  330.02164 20.0 43
  339.00192 24.0 51
  339.08371 18.0 39
  365.30731 21.0 45
  403.19308 21.0 45
  405.35333 17.0 36
  423.24329 20.0 43
  423.35983 310.0 663
  424.34576 26.0 56
  424.35904 63.0 135
  425.3699 20.0 43
  426.42819 18.0 39
  441.38538 80.0 171
  447.32159 17.0 36
  510.25446 20.0 43
  582.37878 17.0 36
  599.39575 44.0 94
  600.39886 53.0 113
  749.45966 18.0 39
  767.466 17.0 36
  768.46405 17.0 36
  768.49243 17.0 36
  779.43976 18.0 39
  929.48633 467.0 999
//

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