ACCESSION: MSBNK-RIKEN-PR303841
RECORD_TITLE: Asiaticoside; 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$NAME: Asiaticoside
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₈H₇₈O₁₉
CH$EXACT_MASS: 959.133
CH$SMILES: CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3
CH$LINK: INCHIKEY WYQVAPGDARQUBT-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 5.20985
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 959.5210067

PK$SPLASH: splash10-0a4i-0122903204-a45ce3d767c2e29a8f8f
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
  85.02711 20.0 20
  85.03527 15.0 15
  111.026 14.0 14
  111.04201 15.0 15
  125.08884 13.0 13
  125.09567 15.0 15
  129.04283 12.0 12
  129.05605 20.0 20
  145.04538 15.0 15
  147.04362 13.0 13
  147.06137 43.0 43
  147.0715 33.0 33
  147.11819 16.0 16
  151.10851 19.0 19
  173.04703 16.0 16
  175.06509 15.0 15
  175.11525 18.0 18
  175.149 15.0 15
  187.14423 49.0 49
  189.16399 17.0 17
  192.15184 15.0 15
  199.14471 30.0 30
  201.15318 16.0 16
  206.63072 17.0 17
  209.15028 14.0 14
  211.30151 14.0 14
  215.18881 27.0 27
  217.14841 13.0 13
  219.17189 13.0 13
  233.18973 28.0 28
  235.15903 15.0 15
  235.17142 28.0 28
  238.06566 17.0 17
  243.09789 12.0 12
  244.17815 16.0 16
  248.1707 15.0 15
  253.17825 18.0 18
  254.2005 16.0 16
  255.09178 37.0 37
  261.18744 20.0 20
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  273.09296 77.0 77
  273.13712 15.0 15
  274.09421 26.0 26
  294.17389 15.0 15
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  309.11465 389.0 389
  309.13568 24.0 24
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  310.12778 43.0 43
  321.01254 12.0 12
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  407.30176 71.0 71
  407.32574 98.0 98
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  471.1814 110.0 110
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  472.3533 65.0 65
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  651.33044 16.0 16
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  653.43268 65.0 65
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  797.44006 69.0 69
  797.47479 240.0 240
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  799.50073 25.0 25
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  813.45874 40.0 40
  813.49109 12.0 12
  814.45581 75.0 75
  814.51294 12.0 12
  815.49438 14.0 14
  867.56592 24.0 24
  943.55579 17.0 17
  959.5199 1000.0 999
//