ACCESSION: MSBNK-RIKEN-PR305307
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$SPLASH: splash10-001j-0501917000-29b94fdf38d6a070b226
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  71.01527 18.0 18
  73.1592 17.0 17
  86.67433 24.0 24
  99.04446 35.0 35
  101.01782 19.0 19
  101.02544 43.0 43
  102.02704 19.0 19
  103.03899 19.0 19
  113.02399 40.0 40
  119.03329 17.0 17
  131.03329 274.0 274
  132.03259 17.0 17
  143.02806 19.0 19
  143.03909 22.0 22
  145.04642 124.0 124
  163.06023 99.0 99
  191.05209 19.0 19
  277.07864 19.0 19
  295.10989 19.0 19
  313.68594 19.0 19
  337.10959 73.0 73
  337.1235 19.0 19
  338.117 19.0 19
  361.10953 21.0 21
  379.13156 17.0 17
  423.14429 19.0 19
  424.14935 19.0 19
  442.18158 19.0 19
  483.16882 1000.0 999
  483.22437 17.0 17
  484.17938 201.0 201
  485.17261 22.0 22
  485.19153 17.0 17
  555.1936 102.0 102
  556.20294 19.0 19
  557.20984 18.0 18
  590.38397 17.0 17
  632.39575 19.0 19
  632.41504 23.0 23
  649.39307 671.0 670
  649.4231 79.0 79
  650.36163 34.0 34
  650.3808 58.0 58
  650.41315 110.0 110
  651.40039 19.0 19
  652.37006 23.0 23
  652.40497 19.0 19
  691.42053 17.0 17
  694.6344 19.0 19
  734.38727 19.0 19
  936.60504 35.0 35
  1116.54956 19.0 19
//