MassBank MassBank Search Contents Download

MassBank Record: PR301894

Madecassoside; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR301894
RECORD_TITLE: Madecassoside; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$SPLASH: splash10-0udr-0111900000-e70145e8de89008e2d9b
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  85.03135 44.0 44
  86.03828 38.0 38
  101.06002 38.0 38
  111.04214 40.0 40
  111.0782 38.0 38
  129.05037 51.0 51
  129.05739 170.0 170
  145.06052 44.0 44
  145.10576 40.0 40
  147.06772 163.0 163
  159.1107 38.0 38
  163.06593 44.0 44
  185.04836 44.0 44
  189.13043 40.0 40
  191.18497 77.0 77
  201.16498 64.0 64
  203.17564 44.0 44
  217.15587 40.0 40
  236.17499 53.0 53
  247.16632 44.0 44
  253.19221 40.0 40
  255.0889 49.0 49
  261.18692 141.0 141
  273.08603 38.0 38
  273.09625 91.0 91
  287.20987 38.0 38
  291.11581 44.0 44
  292.10974 66.0 66
  307.20316 40.0 40
  309.11316 132.0 132
  309.12869 93.0 93
  310.1264 210.0 210
  317.2244 44.0 44
  325.10547 51.0 51
  325.11768 55.0 55
  377.31931 38.0 38
  393.30896 93.0 93
  393.32986 42.0 42
  394.30423 42.0 42
  405.32645 55.0 55
  406.31735 40.0 40
  406.33676 68.0 68
  407.28708 60.0 60
  408.34253 55.0 55
  413.30161 40.0 40
  421.31754 75.0 75
  423.33206 40.0 40
  424.3208 40.0 40
  425.34204 44.0 44
  433.29794 46.0 46
  433.31561 75.0 75
  439.30731 104.0 104
  439.32281 232.0 232
  439.34137 91.0 91
  440.31943 93.0 93
  440.33395 141.0 141
  451.27533 42.0 42
  451.31982 1000.0 999
  452.25839 46.0 46
  452.32285 234.0 234
  452.35001 38.0 38
  453.32867 40.0 40
  467.30801 38.0 38
  469.31226 128.0 128
  469.33313 349.0 349
  469.35159 86.0 86
  469.43393 42.0 42
  470.33417 166.0 166
  471.33298 42.0 42
  471.3465 51.0 51
  486.98386 51.0 51
  487.34131 649.0 648
  488.36319 143.0 143
  505.33615 46.0 46
  505.35834 44.0 44
  552.35687 46.0 46
  578.36456 38.0 38
  579.33606 40.0 40
  597.33466 51.0 51
  597.38458 84.0 84
  649.3905 42.0 42
  650.37073 44.0 44
  667.39954 79.0 79
  667.41846 77.0 77
  829.44397 51.0 51
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze