ACCESSION: MSBNK-RIKEN-PR301884
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$SPLASH: splash10-0f9i-0121911012-5cd16ce3e5129a80ac17
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  129.04959 83.0 83
  141.08293 76.0 76
  145.10905 59.0 59
  147.05553 62.0 62
  147.06311 69.0 69
  161.09291 62.0 62
  165.06824 62.0 62
  172.06894 86.0 86
  177.12413 93.0 93
  187.14766 114.0 114
  189.13351 97.0 97
  191.14397 69.0 69
  192.17877 72.0 72
  201.16298 76.0 76
  210.8094 72.0 72
  215.14777 72.0 72
  217.16043 62.0 62
  218.1572 69.0 69
  225.09998 72.0 72
  235.16017 93.0 93
  235.16969 103.0 103
  237.16003 66.0 66
  248.17281 59.0 59
  249.18552 155.0 155
  255.08676 210.0 210
  256.09116 72.0 72
  261.18439 62.0 62
  274.10065 62.0 62
  291.1076 97.0 97
  309.10315 62.0 62
  309.12079 217.0 217
  312.27631 69.0 69
  325.11707 79.0 79
  393.27396 59.0 59
  393.33087 76.0 76
  394.30142 69.0 69
  396.30756 93.0 93
  405.31711 107.0 107
  407.33813 62.0 62
  421.30548 166.0 166
  422.3067 66.0 66
  423.33344 79.0 79
  424.34128 79.0 79
  425.34409 69.0 69
  433.30292 221.0 221
  434.32614 62.0 62
  435.16052 62.0 62
  439.30905 152.0 152
  439.32007 66.0 66
  440.32468 59.0 59
  441.33142 83.0 83
  442.32629 72.0 72
  449.29977 62.0 62
  451.29889 217.0 217
  451.31409 669.0 668
  452.32831 72.0 72
  452.34476 83.0 83
  453.32132 79.0 79
  469.293 83.0 83
  469.33499 262.0 262
  470.32962 162.0 162
  471.15421 269.0 269
  487.33832 1000.0 999
  487.35767 307.0 307
  488.28598 59.0 59
  488.33704 190.0 190
  488.36316 69.0 69
  489.34155 93.0 93
  522.32428 72.0 72
  533.53522 83.0 83
  560.3598 62.0 62
  561.35712 59.0 59
  579.35999 134.0 134
  596.35736 69.0 69
  597.38525 117.0 117
  614.36072 66.0 66
  633.41541 345.0 345
  634.40302 69.0 69
  649.36505 83.0 83
  650.4082 69.0 69
  651.41321 110.0 110
  652.39154 62.0 62
  652.4115 83.0 83
  795.45465 255.0 255
  811.46051 62.0 62
  811.49884 62.0 62
  812.4447 128.0 128
  813.44519 141.0 141
  814.50085 145.0 145
  829.48987 62.0 62
  881.21094 62.0 62
  939.51208 59.0 59
  940.53113 69.0 69
  957.50385 66.0 66
  958.51062 90.0 90
  959.56628 83.0 83
  973.6806 66.0 66
  974.48535 66.0 66
  975.51355 797.0 796
  975.54523 269.0 269
//