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
  84.96635 20.0 52
  85.02579 25.0 65
  111.0504 18.0 47
  129.05067 64.0 166
  139.91898 17.0 44
  145.05324 17.0 44
  147.06311 36.0 93
  147.06982 36.0 93
  155.14348 18.0 47
  166.08083 18.0 47
  167.13757 18.0 47
  189.16574 22.0 57
  191.1709 36.0 93
  193.32251 20.0 52
  203.18462 36.0 93
  205.15135 18.0 47
  205.16971 23.0 60
  224.17384 17.0 44
  229.18979 26.0 67
  231.08917 20.0 52
  232.1857 17.0 44
  239.08681 41.0 106
  255.08521 21.0 54
  256.0878 18.0 47
  261.21649 20.0 52
  273.09659 98.0 254
  273.12579 23.0 60
  274.09213 25.0 65
  274.10437 20.0 52
  283.21286 20.0 52
  289.10068 25.0 65
  309.04501 24.0 62
  309.11707 256.0 663
  309.13196 75.0 194
  324.48535 18.0 47
  325.11682 18.0 47
  325.12778 17.0 44
  339.51059 18.0 47
  391.34113 21.0 54
  391.35336 19.0 49
  397.29419 20.0 52
  397.30899 87.0 225
  409.35156 45.0 116
  410.34912 45.0 116
  419.34424 17.0 44
  423.36816 19.0 49
  425.33527 41.0 106
  437.25681 21.0 54
  437.32953 39.0 101
  437.34256 65.0 168
  437.36075 37.0 96
  438.33609 53.0 137
  438.34766 139.0 360
  455.33972 147.0 380
  455.35794 171.0 443
  455.39648 20.0 52
  456.34991 86.0 223
  456.37808 28.0 72
  471.18372 64.0 166
  472.17166 23.0 60
  473.34253 17.0 44
  473.38562 18.0 47
  474.36957 24.0 62
  519.16492 21.0 54
  539.43274 17.0 44
  565.38336 17.0 44
  565.42493 20.0 52
  581.41089 17.0 44
  619.3941 41.0 106
  619.42584 134.0 347
  620.39166 28.0 72
  620.4278 40.0 104
  635.38208 34.0 88
  635.4021 60.0 155
  636.34845 21.0 54
  636.41156 21.0 54
  781.40485 30.0 78
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  781.48688 184.0 476
  782.42499 48.0 124
  782.48187 41.0 106
  783.43506 18.0 47
  783.4632 36.0 93
  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
//