ACCESSION: MSBNK-RIKEN-PR301890
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$SPLASH: splash10-0zg0-0121900000-e5680d860d19ec80e00f
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  84.91489 37.0 37
  85.01473 43.0 43
  123.07688 39.0 39
  127.04143 70.0 70
  129.04132 37.0 37
  129.0583 74.0 74
  139.04083 43.0 43
  145.04982 60.0 60
  147.0636 89.0 89
  148.07475 47.0 47
  165.07957 198.0 198
  177.16028 41.0 41
  185.12364 37.0 37
  187.14996 54.0 54
  197.1313 43.0 43
  199.14821 35.0 35
  202.16917 47.0 47
  203.17659 85.0 85
  203.18248 35.0 35
  205.15527 37.0 37
  215.16426 35.0 35
  215.18272 41.0 41
  218.15822 85.0 85
  231.1812 43.0 43
  235.17519 41.0 41
  237.07486 103.0 103
  243.09384 35.0 35
  247.17259 41.0 41
  248.16449 49.0 49
  249.15491 62.0 62
  250.19456 58.0 58
  253.17857 37.0 37
  255.07794 35.0 35
  255.09666 37.0 37
  256.10168 43.0 43
  259.15671 41.0 41
  261.18311 35.0 35
  273.10684 95.0 95
  274.1033 43.0 43
  305.21027 41.0 41
  309.10168 41.0 41
  309.12082 363.0 363
  310.11362 62.0 62
  327.13702 43.0 43
  341.21158 37.0 37
  387.30103 35.0 35
  393.31436 146.0 146
  394.3226 68.0 68
  405.32852 233.0 233
  407.29205 47.0 47
  407.32587 87.0 87
  408.27695 52.0 52
  408.32227 35.0 35
  408.36261 37.0 37
  415.27832 45.0 45
  421.3154 37.0 37
  421.33511 91.0 91
  423.30893 37.0 37
  423.33929 35.0 35
  423.36032 35.0 35
  424.33868 37.0 37
  425.33731 134.0 134
  433.30228 72.0 72
  433.33044 190.0 190
  434.32208 109.0 109
  435.33197 54.0 54
  439.30698 99.0 99
  439.3212 122.0 122
  439.35947 47.0 47
  440.32568 87.0 87
  441.33609 76.0 76
  442.33817 49.0 49
  451.28958 56.0 56
  451.32169 1000.0 999
  452.18356 37.0 37
  452.32614 146.0 146
  453.17621 35.0 35
  453.33264 37.0 37
  469.3006 37.0 37
  469.33453 369.0 369
  469.36176 70.0 70
  470.18661 35.0 35
  470.32047 56.0 56
  470.3381 101.0 101
  470.35645 37.0 37
  471.33673 56.0 56
  487.3197 124.0 124
  487.34903 419.0 419
  488.32458 107.0 107
  488.35196 188.0 188
  489.33939 87.0 87
  505.34036 41.0 41
  547.3811 43.0 43
  550.35132 56.0 56
  580.37946 91.0 91
  615.38312 41.0 41
  633.43762 54.0 54
  634.38556 35.0 35
  634.43707 54.0 54
  635.40668 45.0 45
  649.37958 37.0 37
  686.10504 37.0 37
  741.43494 41.0 41
  759.48163 52.0 52
//