ACCESSION: MSBNK-RIKEN-PR301858
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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 5.791234
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 1207.61061

PK$SPLASH: splash10-0a4i-3090000101-ab63fdbefaff34f667c1
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  458.60486 5.0 5
  605.1853 7.0 7
  609.78546 5.0 5
  635.41943 26.0 26
  636.39587 7.0 7
  645.62744 6.0 6
  683.24323 7.0 7
  746.00653 6.0 6
  763.45593 7.0 7
  779.44891 11.0 11
  779.48804 5.0 5
  781.4809 26.0 26
  782.45856 5.0 5
  783.46503 6.0 6
  797.41986 9.0 9
  797.47363 47.0 47
  797.50385 9.0 9
  798.46106 17.0 17
  799.48743 8.0 8
  895.50757 10.0 10
  900.51385 5.0 5
  913.48962 21.0 21
  913.52307 22.0 22
  914.55212 7.0 7
  929.49988 13.0 13
  930.51971 5.0 5
  943.49133 12.0 12
  943.53748 10.0 10
  944.52716 10.0 10
  944.54987 16.0 16
  1029.50317 6.0 6
  1045.54907 42.0 42
  1045.58276 9.0 9
  1046.52014 7.0 7
  1046.57922 28.0 28
  1047.53638 19.0 19
  1047.57214 9.0 9
  1061.54688 21.0 21
  1062.56763 8.0 8
  1075.50439 7.0 7
  1075.55566 84.0 84
  1075.60852 27.0 27
  1076.56323 28.0 28
  1076.60974 32.0 32
  1076.71313 6.0 6
  1077.45239 5.0 5
  1077.55396 30.0 30
  1078.56738 12.0 12
  1079.54968 5.0 5
  1154.53882 5.0 5
  1207.48987 15.0 15
  1207.61328 1000.0 999
  1207.70923 8.0 8
//