ACCESSION: MSBNK-RIKEN-PR303877
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$SPLASH: splash10-0a4i-0000102209-c9469ba31ecd52b7865a
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  118.53593 7.0 7
  118.61055 6.0 6
  273.1008 14.0 14
  309.10519 13.0 13
  309.12106 30.0 30
  316.68356 8.0 8
  321.31943 5.0 5
  453.17581 7.0 7
  453.30954 5.0 5
  453.33072 13.0 13
  471.16843 43.0 43
  471.18875 21.0 21
  472.14746 5.0 5
  472.37643 7.0 7
  473.17511 15.0 15
  489.22867 5.0 5
  489.34766 12.0 12
  489.37381 9.0 9
  490.35211 7.0 7
  573.35681 5.0 5
  600.37128 6.0 6
  621.68835 5.0 5
  635.40906 76.0 76
  635.42468 31.0 31
  636.38489 7.0 7
  636.42096 23.0 23
  636.4433 18.0 18
  637.40564 19.0 19
  642.06964 5.0 5
  651.38806 20.0 20
  651.42468 53.0 53
  652.39313 20.0 20
  653.42865 10.0 10
  696.47089 6.0 6
  711.68842 5.0 5
  786.14563 5.0 5
  797.35358 6.0 6
  797.43451 34.0 34
  797.4549 117.0 117
  797.4975 61.0 61
  798.461 58.0 58
  798.51794 5.0 5
  799.4729 19.0 19
  799.51202 20.0 20
  813.42554 5.0 5
  813.48346 6.0 6
  814.48425 20.0 20
  943.46008 5.0 5
  958.70648 5.0 5
  959.52301 1000.0 999
//