ACCESSION: MSBNK-RIKEN-PR310406
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: Annotation level-1

CH$NAME: Madecassoside
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₈H₇₈O₂₀
CH$EXACT_MASS: 975.132
CH$SMILES: CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
CH$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
CH$LINK: INCHIKEY BNMGUJRJUUDLHW-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 4.88
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 975.51592

PK$SPLASH: splash10-0f9i-0121911012-e25d57572f8e5531eae1
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  129.04959 24.0 83
  141.08293 22.0 76
  145.10905 17.0 59
  147.05553 18.0 62
  147.06311 20.0 69
  161.09291 18.0 62
  165.06824 18.0 62
  172.06894 25.0 86
  177.12413 27.0 93
  187.14766 33.0 114
  189.13351 28.0 96
  191.14397 20.0 69
  192.17877 21.0 72
  201.16298 22.0 76
  210.8094 21.0 72
  215.14777 21.0 72
  217.16043 18.0 62
  218.1572 20.0 69
  225.09998 21.0 72
  235.16017 27.0 93
  235.16969 30.0 103
  237.16003 19.0 65
  248.17281 17.0 59
  249.18552 45.0 155
  255.08676 61.0 210
  256.09116 21.0 72
  261.18439 18.0 62
  274.10065 18.0 62
  291.1076 28.0 96
  309.10315 18.0 62
  309.12079 63.0 217
  312.27631 20.0 69
  325.11707 23.0 79
  393.27396 17.0 59
  393.33087 22.0 76
  394.30142 20.0 69
  396.30756 27.0 93
  405.31711 31.0 107
  407.33813 18.0 62
  421.30548 48.0 165
  422.3067 19.0 65
  423.33344 23.0 79
  424.34128 23.0 79
  425.34409 20.0 69
  433.30292 64.0 220
  434.32614 18.0 62
  435.16052 18.0 62
  439.30905 44.0 152
  439.32007 19.0 65
  440.32468 17.0 59
  441.33142 24.0 83
  442.32629 21.0 72
  449.29977 18.0 62
  451.29889 63.0 217
  451.31409 194.0 668
  452.32831 21.0 72
  452.34476 24.0 83
  453.32132 23.0 79
  469.293 24.0 83
  469.33499 76.0 262
  470.32962 47.0 162
  471.15421 78.0 269
  487.33832 290.0 999
  487.35767 89.0 307
  488.28598 17.0 59
  488.33704 55.0 189
  488.36316 20.0 69
  489.34155 27.0 93
  522.32428 21.0 72
  533.53522 24.0 83
  560.3598 18.0 62
  561.35712 17.0 59
  579.35999 39.0 134
  596.35736 20.0 69
  597.38525 34.0 117
  614.36072 19.0 65
  633.41541 100.0 344
  634.40302 20.0 69
  649.36505 24.0 83
  650.4082 20.0 69
  651.41321 32.0 110
  652.39154 18.0 62
  652.4115 24.0 83
  795.45465 74.0 255
  811.46051 18.0 62
  811.49884 18.0 62
  812.4447 37.0 127
  813.44519 41.0 141
  814.50085 42.0 145
  829.48987 18.0 62
  881.21094 18.0 62
  939.51208 17.0 59
  940.53113 20.0 69
  957.50385 19.0 65
  958.51062 26.0 90
  959.56628 24.0 83
  973.6806 19.0 65
  974.48535 19.0 65
  975.51355 231.0 796
  975.54523 78.0 269
//