ACCESSION: MSBNK-RIKEN-PR301886
RECORD_TITLE: Madecassoside; 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: registered in RIKEN PlaSMA

CH$NAME: Madecassoside
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₈H₇₈O₂₀
CH$EXACT_MASS: 975.132
CH$SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42+,44-,45+,46+,47-,48+/m1/s1
CH$LINK: INCHIKEY BNMGUJRJUUDLHW-CIZDPPTDSA-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 4.880217
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 975.5159214

PK$SPLASH: splash10-0udr-0221900000-a07f57798247e645ddbc
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  129.05165 117.0 117
  129.05836 41.0 41
  145.04659 175.0 175
  147.01218 89.0 89
  147.06355 246.0 246
  164.15004 61.0 61
  165.07619 66.0 66
  171.06372 117.0 117
  177.13472 43.0 43
  178.16286 66.0 66
  181.06723 76.0 76
  187.1479 61.0 61
  191.13048 46.0 46
  199.14563 63.0 63
  200.15587 46.0 46
  201.13924 43.0 43
  203.14401 51.0 51
  205.15904 117.0 117
  207.16785 58.0 58
  217.15874 56.0 56
  221.1338 63.0 63
  221.15393 43.0 43
  231.17319 53.0 53
  232.03186 46.0 46
  233.1983 51.0 51
  235.16685 51.0 51
  239.16855 48.0 48
  247.15117 46.0 46
  250.1852 56.0 56
  253.17177 56.0 56
  254.18785 46.0 46
  255.08905 53.0 53
  261.1839 193.0 193
  273.1012 66.0 66
  274.11334 58.0 58
  309.11389 391.0 391
  324.9686 51.0 51
  325.10669 56.0 56
  343.25528 48.0 48
  376.31152 58.0 58
  388.31882 58.0 58
  393.27695 63.0 63
  393.31165 53.0 53
  394.30557 104.0 104
  403.30377 43.0 43
  405.31061 173.0 173
  406.31534 132.0 132
  407.32053 43.0 43
  421.2933 89.0 89
  423.33109 51.0 51
  433.31198 193.0 193
  434.31866 51.0 51
  435.32092 63.0 63
  436.33182 53.0 53
  439.32764 69.0 69
  439.3486 71.0 71
  440.31458 46.0 46
  442.31516 58.0 58
  443.33862 69.0 69
  449.42685 48.0 48
  451.31985 1000.0 999
  452.29028 63.0 63
  452.30652 94.0 94
  452.33289 195.0 195
  453.34427 51.0 51
  469.31778 112.0 112
  469.34293 320.0 320
  470.32416 170.0 170
  471.17599 76.0 76
  485.31494 43.0 43
  486.31625 61.0 61
  487.30911 102.0 102
  487.33853 599.0 598
  488.31299 43.0 43
  488.34055 239.0 239
  505.34784 43.0 43
  505.36642 51.0 51
  529.3562 61.0 61
  549.35144 46.0 46
  579.31927 46.0 46
  597.37207 51.0 51
  597.43097 58.0 58
  618.37396 53.0 53
  633.42828 53.0 53
  651.39734 74.0 74
  668.4317 43.0 43
  725.73016 51.0 51
  795.47675 43.0 43
//