ACCESSION: MSBNK-RIKEN-PR305296
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$SPLASH: splash10-001j-0300905000-fc6c38e2cbb07c99a897
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  85.56207 8.0 8
  101.02495 18.0 18
  113.0234 60.0 60
  131.03302 158.0 158
  132.03841 9.0 9
  145.04979 108.0 108
  163.05956 35.0 35
  164.06346 5.0 5
  295.09164 17.0 17
  295.10461 14.0 14
  337.11197 53.0 53
  337.13052 8.0 8
  338.11942 14.0 14
  345.28015 8.0 8
  363.12424 5.0 5
  376.4147 5.0 5
  379.12878 9.0 9
  381.1376 18.0 18
  423.14206 31.0 31
  423.15897 39.0 39
  441.15451 8.0 8
  441.17068 15.0 15
  447.14844 5.0 5
  476.95041 5.0 5
  483.17068 1000.0 999
  484.17804 99.0 99
  485.17041 23.0 23
  485.19278 29.0 29
  525.17181 7.0 7
  553.22943 7.0 7
  555.19202 73.0 73
  556.1911 17.0 17
  557.18848 5.0 5
  557.20453 7.0 7
  631.39551 6.0 6
  649.39545 506.0 505
  650.40009 235.0 235
  651.36542 10.0 10
  651.40106 54.0 54
  664.42383 5.0 5
  691.42285 13.0 13
  791.47235 5.0 5
  1115.53638 20.0 20
  1115.57581 43.0 43
  1116.53296 9.0 9
  1116.57141 17.0 17
  1117.55554 10.0 10
  1205.58826 19.0 19
  1205.61914 31.0 31
  1205.65991 13.0 13
  1206.57568 26.0 26
  1207.63306 9.0 9
//