ACCESSION: MSBNK-RIKEN-PR308703
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: Annotation level-1

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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 5.21
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 1003.51193

PK$SPLASH: splash10-0pb9-6110600009-a5fddaa297cce415eaf9
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  56.08649 20.0 2
  97.02736 27.0 3
  97.03199 19.0 2
  101.02322 247.0 30
  103.03885 18.0 2
  107.03523 21.0 3
  113.02464 45.0 6
  115.34986 21.0 3
  119.04019 21.0 3
  121.01205 23.0 3
  125.01762 26.0 3
  125.02327 92.0 11
  125.03111 19.0 2
  140.99881 23.0 3
  141.01915 45.0 6
  143.03351 65.0 8
  143.04594 29.0 4
  161.02217 68.0 8
  161.04546 685.0 84
  163.04913 45.0 6
  163.06122 228.0 28
  164.06975 19.0 2
  165.0578 22.0 3
  167.03528 77.0 9
  185.04066 18.0 2
  205.07193 38.0 5
  205.08203 19.0 2
  206.08047 20.0 2
  221.06509 43.0 5
  225.63737 21.0 3
  239.42372 20.0 2
  240.4044 22.0 3
  245.06329 20.0 2
  247.08099 682.0 83
  247.98747 18.0 2
  248.08594 89.0 11
  250.63225 33.0 4
  264.25912 24.0 3
  265.02969 18.0 2
  265.09525 181.0 22
  266.09872 24.0 3
  267.09756 43.0 5
  280.72931 20.0 2
  287.51651 21.0 3
  294.09296 20.0 2
  295.24359 18.0 2
  309.24954 26.0 3
  323.09528 353.0 43
  325.12762 27.0 3
  326.12234 25.0 3
  345.30307 24.0 3
  349.11221 20.0 2
  357.92316 18.0 2
  367.12564 461.0 56
  368.12372 81.0 10
  369.14157 18.0 2
  384.12997 23.0 3
  385.7301 23.0 3
  394.14865 25.0 3
  409.10541 22.0 3
  409.13986 57.0 7
  409.25543 18.0 2
  413.70435 40.0 5
  427.14001 28.0 3
  433.13971 18.0 2
  451.15521 29.0 4
  463.79153 24.0 3
  465.71024 19.0 2
  468.87723 27.0 3
  469.10941 40.0 5
  469.15588 4671.0 571
  469.20807 18.0 2
  470.12338 24.0 3
  470.15826 832.0 102
  471.15515 183.0 22
  471.19339 21.0 3
  482.82275 18.0 2
  482.88422 19.0 2
  487.0415 24.0 3
  487.34238 1838.0 225
  488.34534 581.0 71
  489.16046 18.0 2
  489.34454 42.0 5
  489.37 22.0 3
  529.38007 24.0 3
  540.54089 19.0 2
  604.18939 27.0 3
  655.52039 18.0 2
  687.60779 24.0 3
  695.58203 18.0 2
  720.00195 20.0 2
  787.6701 19.0 2
  825.2583 20.0 2
  887.50348 21.0 3
  957.50446 6731.0 823
  958.10529 22.0 3
  958.51031 3549.0 434
  959.32135 18.0 2
  959.46313 41.0 5
  959.51831 939.0 115
  959.69159 21.0 3
  960.50043 191.0 23
  960.55414 19.0 2
  961.51331 36.0 4
  973.42133 21.0 3
  991.66565 20.0 2
  1003.51245 8172.0 999
  1003.60138 18.0 2
//