ACCESSION: MSBNK-RIKEN-PR307778
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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.205133
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 1003.51193315183

PK$SPLASH: splash10-000i-0410900000-52b56c348eb823aaf790
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  59.01266 9.0 9
  73.02615 12.0 12
  83.01424 5.0 5
  89.02689 17.0 17
  97.02736 14.0 14
  101.02268 215.0 215
  102.02802 7.0 7
  103.03847 31.0 31
  113.02225 15.0 15
  115.0374 10.0 10
  119.03363 25.0 25
  125.02309 55.0 55
  131.03384 12.0 12
  141.01108 7.0 7
  143.03378 97.0 97
  145.04677 10.0 10
  161.04424 146.0 146
  162.05164 6.0 6
  163.05855 112.0 112
  164.0661 6.0 6
  167.0334 6.0 6
  179.05754 13.0 13
  203.04967 5.0 5
  205.07028 79.0 79
  221.06664 35.0 35
  221.07512 8.0 8
  245.06647 17.0 17
  247.08105 112.0 112
  248.08151 12.0 12
  263.07724 10.0 10
  265.09122 6.0 6
  323.091 21.0 21
  323.10324 40.0 40
  324.08823 6.0 6
  349.11407 8.0 8
  367.12265 57.0 57
  368.13245 8.0 8
  391.11703 8.0 8
  409.1272 16.0 16
  409.15466 5.0 5
  469.15506 19.0 19
  469.16928 12.0 12
  470.14554 6.0 6
  487.34113 1000.0 999
  487.37253 5.0 5
  488.3432 297.0 297
  489.32553 8.0 8
  489.35104 42.0 42
//