ACCESSION: MSBNK-RIKEN-PR310405
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 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 5.21
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 959.52101

PK$SPLASH: splash10-0a4i-0122903204-587caa5850f19f64cafb
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
  85.02711 27.0 20
  85.03527 20.0 14
  111.026 19.0 14
  111.04201 20.0 14
  125.08884 18.0 13
  125.09567 21.0 15
  129.04283 17.0 12
  129.05605 28.0 20
  145.04538 21.0 15
  147.04362 18.0 13
  147.06137 59.0 43
  147.0715 45.0 33
  147.11819 22.0 16
  151.10851 26.0 19
  173.04703 22.0 16
  175.06509 20.0 14
  175.11525 25.0 18
  175.149 20.0 14
  187.14423 67.0 49
  189.16399 24.0 17
  192.15184 20.0 14
  199.14471 42.0 30
  201.15318 22.0 16
  206.63072 23.0 17
  209.15028 19.0 14
  211.30151 19.0 14
  215.18881 37.0 27
  217.14841 18.0 13
  219.17189 18.0 13
  233.18973 38.0 28
  235.15903 20.0 14
  235.17142 39.0 28
  238.06566 24.0 17
  243.09789 17.0 12
  244.17815 22.0 16
  248.1707 21.0 15
  253.17825 25.0 18
  254.2005 22.0 16
  255.09178 51.0 37
  261.18744 27.0 20
  267.21106 21.0 15
  273.09296 106.0 77
  273.13712 20.0 14
  274.09421 36.0 26
  294.17389 21.0 15
  302.35147 17.0 12
  308.33652 21.0 15
  309.11465 536.0 388
  309.13568 33.0 24
  310.10971 35.0 25
  310.12778 59.0 43
  321.01254 17.0 12
  325.10614 26.0 19
  326.11911 18.0 13
  329.25174 17.0 12
  351.11319 17.0 12
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  389.30341 17.0 12
  407.30176 98.0 71
  407.32574 135.0 98
  407.3522 19.0 14
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  417.1315 20.0 14
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  435.1268 18.0 13
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  435.69971 19.0 14
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  453.33591 660.0 478
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  454.37231 18.0 13
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  471.15488 25.0 18
  471.1814 152.0 110
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  471.35568 195.0 141
  472.3533 89.0 64
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  490.37006 35.0 25
  491.37506 23.0 17
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  635.44769 45.0 33
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  651.33044 22.0 16
  651.39478 130.0 94
  651.43164 65.0 47
  652.36481 17.0 12
  652.40332 43.0 31
  652.43799 41.0 30
  653.43268 90.0 65
  654.39551 35.0 25
  761.45575 17.0 12
  790.98578 20.0 14
  796.48041 20.0 14
  797.44006 95.0 69
  797.47479 331.0 240
  797.51434 19.0 14
  798.46533 114.0 83
  798.51428 40.0 29
  799.43774 39.0 28
  799.46277 37.0 27
  799.50073 34.0 25
  813.38623 20.0 14
  813.45874 55.0 40
  813.49109 17.0 12
  814.45581 103.0 75
  814.51294 17.0 12
  815.49438 19.0 14
  867.56592 33.0 24
  943.55579 23.0 17
  959.5199 1379.0 999
//