ACCESSION: MSBNK-RIKEN-PR303845
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$SPLASH: splash10-0a4i-0000102209-62d4a16d8182b134716e
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  129.05673 7.0 7
  147.05859 6.0 6
  309.09567 6.0 6
  309.11966 23.0 23
  309.13104 8.0 8
  310.12811 6.0 6
  327.13336 6.0 6
  332.61707 7.0 7
  399.13077 5.0 5
  435.13663 8.0 8
  435.15631 5.0 5
  435.31757 6.0 6
  453.1463 6.0 6
  453.34845 11.0 11
  471.15891 40.0 40
  471.17987 53.0 53
  471.33707 6.0 6
  471.35205 12.0 12
  472.18246 27.0 27
  475.20413 5.0 5
  489.33392 6.0 6
  489.35712 19.0 19
  635.36224 6.0 6
  635.40271 83.0 83
  635.42786 51.0 51
  635.45013 17.0 17
  636.3894 8.0 8
  636.42749 26.0 26
  637.40686 12.0 12
  637.43073 6.0 6
  651.40698 52.0 52
  651.45093 9.0 9
  652.38013 7.0 7
  663.05493 8.0 8
  709.23584 8.0 8
  779.47229 6.0 6
  797.38715 6.0 6
  797.46155 100.0 100
  797.48724 56.0 56
  797.52271 6.0 6
  798.45746 56.0 56
  798.48816 31.0 31
  798.51544 10.0 10
  799.45618 40.0 40
  799.54272 7.0 7
  813.37665 6.0 6
  813.45038 20.0 20
  813.48108 30.0 30
  814.44379 5.0 5
  814.46826 14.0 14
  814.50726 6.0 6
  906.52661 5.0 5
  931.96313 5.0 5
  959.51971 1000.0 999
//