ACCESSION: MSBNK-RIKEN-PR305295
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$SPLASH: splash10-001i-0400915000-b6b30dd33951666311cc
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  85.02522 25.0 25
  85.02927 17.0 17
  95.27839 19.0 19
  101.02057 149.0 149
  104.1581 25.0 25
  113.02402 108.0 108
  114.02596 17.0 17
  131.03304 291.0 291
  132.03239 17.0 17
  132.04195 42.0 42
  143.03711 17.0 17
  145.04558 94.0 94
  146.05321 22.0 22
  154.7872 18.0 18
  159.03899 19.0 19
  161.04723 20.0 20
  163.06026 65.0 65
  188.70834 23.0 23
  206.07167 19.0 19
  215.04898 22.0 22
  277.07993 19.0 19
  277.09952 35.0 35
  295.10495 35.0 35
  296.10629 26.0 26
  337.1011 17.0 17
  337.11523 59.0 59
  361.1124 18.0 18
  363.1257 22.0 22
  379.12411 18.0 18
  409.12939 21.0 21
  421.13708 50.0 50
  423.15244 70.0 70
  423.17722 18.0 18
  424.15527 18.0 18
  441.1792 17.0 17
  466.16806 19.0 19
  473.46783 19.0 19
  483.16348 423.0 423
  483.17609 1000.0 999
  484.15488 62.0 62
  484.18774 85.0 85
  485.18729 41.0 41
  555.18585 96.0 96
  555.2085 45.0 45
  556.20575 56.0 56
  557.18848 17.0 17
  603.34497 18.0 18
  607.6897 18.0 18
  649.3952 615.0 614
  649.4325 40.0 40
  650.37347 46.0 46
  650.40149 160.0 160
  651.41272 79.0 79
  655.3891 18.0 18
  658.21478 17.0 17
  692.39478 18.0 18
  909.48431 27.0 27
  982.03302 22.0 22
  1115.55579 19.0 19
  1116.54419 24.0 24
//