ACCESSION: MSBNK-RIKEN-PR305301
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$SPLASH: splash10-001j-0501709000-9b9990d5e1fbab910246
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  85.02906 19.0 19
  89.01852 18.0 18
  99.00859 17.0 17
  99.03526 22.0 22
  101.02557 63.0 63
  103.0375 19.0 19
  113.0248 56.0 56
  131.03363 324.0 324
  133.02995 20.0 20
  145.03287 18.0 18
  145.04944 100.0 100
  157.33371 22.0 22
  161.04507 22.0 22
  163.05382 49.0 49
  163.06213 108.0 108
  186.86627 20.0 20
  205.06172 19.0 19
  259.10773 19.0 19
  277.08987 71.0 71
  278.08618 17.0 17
  295.09082 18.0 18
  317.62979 17.0 17
  319.10199 23.0 23
  337.09341 18.0 18
  337.11591 73.0 73
  361.11594 17.0 17
  363.12241 46.0 46
  364.11639 19.0 19
  379.1355 20.0 20
  381.14932 36.0 36
  409.1304 19.0 19
  421.1282 37.0 37
  423.15924 41.0 41
  433.94745 17.0 17
  450.35352 25.0 25
  466.17023 17.0 17
  483.16962 881.0 880
  483.21021 41.0 41
  484.17587 142.0 142
  484.1987 25.0 25
  485.18533 22.0 22
  555.18701 119.0 119
  555.21906 19.0 19
  649.3974 1000.0 999
  649.44568 17.0 17
  650.38995 74.0 74
  650.40802 247.0 247
  650.4389 20.0 20
  651.38776 25.0 25
  651.41144 36.0 36
  651.4325 49.0 49
  778.43866 17.0 17
  793.64258 17.0 17
  1117.58569 19.0 19
  1205.61584 17.0 17
//