ACCESSION: MSBNK-RIKEN-PR305308
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$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 1251.60153585183

PK$SPLASH: splash10-001j-0310906000-db867c6b5e320c535f40
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  71.01115 5.0 5
  89.02386 8.0 8
  101.02372 11.0 11
  113.02184 77.0 77
  119.0339 5.0 5
  131.03244 189.0 189
  145.04857 104.0 104
  161.03815 9.0 9
  163.06046 31.0 31
  235.07707 6.0 6
  277.08902 23.0 23
  295.10825 24.0 24
  296.10922 12.0 12
  337.11865 54.0 54
  337.15735 5.0 5
  339.11853 5.0 5
  362.97989 5.0 5
  363.13251 9.0 9
  381.13141 16.0 16
  381.1485 9.0 9
  382.14194 5.0 5
  409.12555 7.0 7
  409.16614 5.0 5
  423.14883 89.0 89
  441.16058 21.0 21
  442.17816 15.0 15
  447.1431 9.0 9
  483.1698 1000.0 999
  484.17139 179.0 179
  485.15854 18.0 18
  485.18179 36.0 36
  507.76669 5.0 5
  555.19299 66.0 66
  556.17035 10.0 10
  588.38806 14.0 14
  611.58502 5.0 5
  631.3905 14.0 14
  649.39417 725.0 724
  649.45026 10.0 10
  649.46771 5.0 5
  650.35883 10.0 10
  650.39783 181.0 181
  650.45221 7.0 7
  651.40137 45.0 45
  651.43549 8.0 8
  652.39722 12.0 12
  661.44012 6.0 6
  662.0509 5.0 5
  691.40875 10.0 10
  692.41919 9.0 9
  721.42029 6.0 6
  969.49408 13.0 13
  1115.55225 7.0 7
  1115.59229 29.0 29
  1116.56226 24.0 24
  1117.52783 8.0 8
  1205.5874 46.0 46
  1205.6217 13.0 13
  1206.59753 23.0 23
  1206.63745 12.0 12
  1208.625 5.0 5
//