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MassBank Record: MSBNK-RIKEN-PR310677

Hederagenin base + O-dHex-Hex-Hex; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR310677
RECORD_TITLE: Hederagenin base + O-dHex-Hex-Hex; 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$NAME: Hederagenin base + O-dHex-Hex-Hex
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C48H78O18
CH$EXACT_MASS: 943.134
CH$SMILES: O=C(O)C68(CCC(C)(C)CC8(C5=CCC4C7(C)(CCC(OC3OC(C)C(O)C(OC2OC(CO)C(OC1OC(CO)C(O)C(O)C1(O))C(O)C2(O))C3(O))C(C)(CO)C7(CCC4(C)C5(C)CC6))))
CH$IUPAC: InChI=1S/C48H78O18/c1-22-30(52)38(66-40-35(57)33(55)37(26(20-50)63-40)65-39-34(56)32(54)31(53)25(19-49)62-39)36(58)41(61-22)64-29-11-12-44(4)27(45(29,5)21-51)10-13-47(7)28(44)9-8-23-24-18-43(2,3)14-16-48(24,42(59)60)17-15-46(23,47)6/h8,22,24-41,49-58H,9-21H2,1-7H3,(H,59,60)
CH$LINK: INCHIKEY GNMXZMIENAWWKB-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 6.92
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 943.5248

PK$SPLASH: splash10-0a4l-0234903304-ab64f667f572948f7d0a
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  51.95617 21.0 54
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  191.1709 36.0 93
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  782.42499 48.0 124
  782.48187 41.0 106
  783.43506 18.0 47
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  783.50378 18.0 47
  798.5155 22.0 57
  824.39606 17.0 44
  942.49615 17.0 44
  942.52783 24.0 62
  943.50464 180.0 466
  943.53394 386.0 999
//

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