ACCESSION: MSBNK-RIKEN-PR305291
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 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$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 1205.59605654783

PK$SPLASH: splash10-0a4i-0190100000-87bf280c86be96882d31
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  131.0305 34.0 34
  145.05017 18.0 18
  295.10364 27.0 27
  338.1196 19.0 19
  361.11389 20.0 20
  381.1312 25.0 25
  441.18152 17.0 17
  483.14719 18.0 18
  483.17554 57.0 57
  484.14511 17.0 17
  486.17422 16.0 16
  487.35025 18.0 18
  555.18451 20.0 20
  555.21869 18.0 18
  649.39252 34.0 34
  650.39594 17.0 17
  652.38208 18.0 18
  781.42059 17.0 17
  915.63531 18.0 18
  985.7442 18.0 18
  1115.54773 16.0 16
  1116.5592 18.0 18
  1116.58289 36.0 36
  1181.23096 19.0 19
  1187.62415 25.0 25
  1188.63135 19.0 19
  1205.59546 1000.0 999
//