ACCESSION: MSBNK-RIKEN-PR305282
RECORD_TITLE: Chrysanthellin A; 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$NAME: Chrysanthellin A
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₅₈H₉₄O₂₅
CH$EXACT_MASS: 1191.365
CH$SMILES: CC1OC(OC2C(O)COC(OC3C(C)OC(OC4C(O)C(O)COC4OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OC(CO)C(O)C(O)C8O)C(C)(C)C7CCC6(C)C4(C)CC5O)C(O)C3O)C2O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C58H94O25/c1-23-34(63)37(66)40(69)48(76-23)81-45-28(61)22-74-47(43(45)72)80-44-24(2)77-49(42(71)39(44)68)82-46-35(64)27(60)21-75-51(46)83-52(73)58-17-16-53(3,4)18-26(58)25-10-11-31-55(7)14-13-33(79-50-41(70)38(67)36(65)29(20-59)78-50)54(5,6)30(55)12-15-56(31,8)57(25,9)19-32(58)62/h10,23-24,26-51,59-72H,11-22H2,1-9H3
CH$LINK: INCHIKEY IBEZGTWSSFFKNB-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 6.121867
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 1235.60662185183

PK$SPLASH: splash10-001i-0400905000-6b37351e1560132ffa43
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  73.02773 16.0 16
  101.02006 32.0 32
  101.02631 35.0 35
  101.03263 11.0 11
  103.03999 5.0 5
  113.02244 25.0 25
  114.02332 10.0 10
  127.04299 13.0 13
  131.03497 234.0 234
  132.03896 17.0 17
  143.03404 7.0 7
  145.03754 6.0 6
  145.04936 75.0 75
  161.04486 7.0 7
  163.05956 58.0 58
  217.14102 7.0 7
  259.07623 8.0 8
  277.08765 14.0 14
  295.09396 23.0 23
  295.10574 36.0 36
  295.11539 15.0 15
  296.0217 5.0 5
  306.81339 7.0 7
  309.92474 7.0 7
  337.11612 72.0 72
  361.12793 5.0 5
  379.12787 10.0 10
  381.13049 17.0 17
  382.14719 5.0 5
  397.14011 6.0 6
  405.11356 6.0 6
  409.7345 5.0 5
  421.1358 9.0 9
  423.14496 36.0 36
  424.15918 15.0 15
  425.15997 6.0 6
  426.15985 7.0 7
  441.1395 5.0 5
  441.1586 10.0 10
  447.14371 10.0 10
  447.16168 6.0 6
  483.12616 5.0 5
  483.17029 1000.0 999
  483.21793 6.0 6
  484.1257 7.0 7
  484.16849 68.0 68
  484.19162 35.0 35
  485.17249 5.0 5
  485.18756 5.0 5
  555.18488 69.0 69
  555.20575 32.0 32
  556.17328 6.0 6
  556.1925 31.0 31
  633.35541 11.0 11
  633.39893 505.0 504
  634.40228 208.0 208
  634.43774 20.0 20
  635.40033 38.0 38
  635.42041 26.0 26
  636.40961 6.0 6
  683.04254 7.0 7
  929.54907 7.0 7
  1099.52185 5.0 5
  1099.56262 10.0 10
  1102.55029 6.0 6
  1189.5708 14.0 14
  1189.6134 9.0 9
//