ACCESSION: MSBNK-RIKEN-PR301888
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$SPLASH: splash10-056r-0112901015-c1b73abe2bd096e16c4d
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  53.0355 44.0 44
  112.17447 44.0 44
  159.11842 34.0 34
  177.09511 42.0 42
  187.14343 65.0 65
  189.12759 34.0 34
  189.13625 34.0 34
  191.14384 48.0 48
  199.1505 129.0 129
  215.17725 42.0 42
  235.16833 34.0 34
  237.07991 34.0 34
  245.69241 34.0 34
  251.142 46.0 46
  255.09508 48.0 48
  261.1738 42.0 42
  261.19916 50.0 50
  264.1955 54.0 54
  309.09204 40.0 40
  309.11331 101.0 101
  309.13437 226.0 226
  309.25937 58.0 58
  310.1218 34.0 34
  325.12134 54.0 54
  388.30521 44.0 44
  389.31549 36.0 36
  393.32565 34.0 34
  405.31482 157.0 157
  406.31653 40.0 40
  407.32339 44.0 44
  421.28891 69.0 69
  421.31583 67.0 67
  422.31409 36.0 36
  433.27972 38.0 38
  433.29807 36.0 36
  439.31955 159.0 159
  440.30225 40.0 40
  440.32629 36.0 36
  443.35516 40.0 40
  451.30957 163.0 163
  451.34521 183.0 183
  452.34381 69.0 69
  453.30484 36.0 36
  453.31693 50.0 50
  454.3143 40.0 40
  469.33124 79.0 79
  469.34961 34.0 34
  470.3299 111.0 111
  470.34784 75.0 75
  471.16898 119.0 119
  471.3606 40.0 40
  472.94727 54.0 54
  485.31302 36.0 36
  487.31644 36.0 36
  487.34113 248.0 248
  487.37408 52.0 52
  488.34821 75.0 75
  489.19992 58.0 58
  490.33603 44.0 44
  529.57367 34.0 34
  538.90314 40.0 40
  562.36859 36.0 36
  597.36566 50.0 50
  612.73279 34.0 34
  633.38824 230.0 230
  633.40845 60.0 60
  634.30432 40.0 40
  634.41553 40.0 40
  651.39453 42.0 42
  668.39233 36.0 36
  759.45886 38.0 38
  792.03912 42.0 42
  795.42456 34.0 34
  796.45221 38.0 38
  811.45624 42.0 42
  813.47095 129.0 129
  813.51526 48.0 48
  814.50018 73.0 73
  816.48279 58.0 58
  830.4566 75.0 75
  830.49347 69.0 69
  957.50873 266.0 266
  958.49115 46.0 46
  958.54425 85.0 85
  958.56885 34.0 34
  959.54895 36.0 36
  971.92383 42.0 42
  975.50928 1000.0 999
//