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MassBank Record: MSBNK-RIKEN-PR301855

Chrysanthellin B; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR301855
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$SPLASH: splash10-0a4i-3090000101-b52d8a065d1349f669e3
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  59.08915 6.0 6
  248.17354 6.0 6
  413.22491 5.0 5
  453.33539 6.0 6
  558.19885 5.0 5
  587.22113 9.0 9
  588.10583 6.0 6
  621.08496 5.0 5
  635.43378 5.0 5
  724.48712 6.0 6
  746.48383 5.0 5
  750.4411 16.0 16
  768.45905 8.0 8
  781.46454 20.0 20
  781.50745 7.0 7
  783.44489 8.0 8
  783.48773 5.0 5
  797.27991 6.0 6
  797.45752 19.0 19
  797.47595 31.0 31
  798.47821 16.0 16
  848.12018 7.0 7
  875.53455 5.0 5
  898.49432 7.0 7
  913.47668 9.0 9
  913.51093 19.0 19
  914.52216 23.0 23
  915.49689 6.0 6
  920.00806 6.0 6
  929.4978 6.0 6
  929.51996 18.0 18
  943.52087 16.0 16
  943.5567 12.0 12
  944.51221 6.0 6
  944.53864 8.0 8
  954.40076 7.0 7
  1021.57263 6.0 6
  1039.52856 5.0 5
  1042.55371 6.0 6
  1045.55298 22.0 22
  1045.58691 12.0 12
  1046.48474 8.0 8
  1046.54651 55.0 55
  1046.59729 12.0 12
  1047.56946 7.0 7
  1057.56592 5.0 5
  1061.53564 7.0 7
  1075.55212 120.0 120
  1075.59631 31.0 31
  1076.56726 48.0 48
  1076.61182 25.0 25
  1077.59521 12.0 12
  1206.19482 11.0 11
  1207.61194 1000.0 999
//

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