ACCESSION: MSBNK-RIKEN-PR301854
RECORD_TITLE: Chrysanthellin B; 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$NAME: Chrysanthellin B
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₅₈H₉₄O₂₆
CH$EXACT_MASS: 1207.364
CH$SMILES: CC1OC(OC2C(O)COC(OC3C(C)OC(OC4C(O)C(O)COC4OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OC(CO)C(O)C(O)C8O)C(C)(CO)C7CCC6(C)C4(C)CC5O)C(O)C3O)C2O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C58H94O26/c1-23-34(64)37(67)40(70)48(77-23)82-45-28(62)21-75-47(43(45)73)81-44-24(2)78-49(42(72)39(44)69)83-46-35(65)27(61)20-76-51(46)84-52(74)58-16-15-53(3,4)17-26(58)25-9-10-31-54(5)13-12-33(80-50-41(71)38(68)36(66)29(19-59)79-50)55(6,22-60)30(54)11-14-56(31,7)57(25,8)18-32(58)63/h9,23-24,26-51,59-73H,10-22H2,1-8H3
CH$LINK: INCHIKEY WNGIVKPPGCCJNP-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 5.791234
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 1207.61061

PK$SPLASH: splash10-0a4i-2090402201-ee1debecdfd638575ca5
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
  72.42001 8.0 8
  147.06758 13.0 13
  187.1483 8.0 8
  189.13464 7.0 7
  201.16942 11.0 11
  203.1487 7.0 7
  207.1683 12.0 12
  207.18187 16.0 16
  225.06329 10.0 10
  225.07727 20.0 20
  239.08968 8.0 8
  240.09814 8.0 8
  243.0818 11.0 11
  243.09233 7.0 7
  247.09135 7.0 7
  257.10602 15.0 15
  257.11603 9.0 9
  259.08087 7.0 7
  261.50333 5.0 5
  275.10837 9.0 9
  279.10934 58.0 58
  280.10916 10.0 10
  293.1185 83.0 83
  293.13144 58.0 58
  294.12314 14.0 14
  309.11652 26.0 26
  309.12921 22.0 22
  325.16531 6.0 6
  353.12543 7.0 7
  369.22552 8.0 8
  375.13449 8.0 8
  384.146 6.0 6
  387.10483 6.0 6
  407.32877 26.0 26
  408.32965 8.0 8
  409.34122 22.0 22
  413.31134 9.0 9
  419.15375 9.0 9
  419.17249 6.0 6
  425.15884 18.0 18
  425.3194 19.0 19
  425.3432 17.0 17
  426.18228 8.0 8
  427.34613 8.0 8
  435.3179 21.0 21
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  441.34116 9.0 9
  453.33725 159.0 159
  453.38669 6.0 6
  454.32712 21.0 21
  454.34741 29.0 29
  455.33981 10.0 10
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  471.33432 42.0 42
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  489.34674 8.0 8
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  929.54132 9.0 9
  930.51587 34.0 34
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  1207.51855 14.0 14
  1207.61145 1000.0 999
//