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MassBank Record: PR305292

Chrysanthellin B; LC-ESI-QTOF; MS2

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

ACCESSION: PR305292
RECORD_TITLE: Chrysanthellin B; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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 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 5.782933
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 1251.60153585183

PK$SPLASH: splash10-0a4i-0090000000-f540b6848eae5f2c6271
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  363.12958 7.0 7
  410.30295 6.0 6
  441.16827 17.0 17
  483.16272 12.0 12
  483.18311 31.0 31
  555.18799 12.0 12
  627.80457 7.0 7
  649.38721 20.0 20
  651.40686 7.0 7
  1115.55859 18.0 18
  1115.59253 10.0 10
  1116.55334 10.0 10
  1116.59021 10.0 10
  1205.59497 1000.0 999
  1206.59656 582.0 581
  1206.68799 6.0 6
  1207.52734 14.0 14
  1207.60474 244.0 244
  1208.59363 20.0 20
  1208.62524 13.0 13
  1209.63623 7.0 7
  1251.58789 63.0 63
  1251.65576 14.0 14
//

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