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MassBank Record: PR305278

Chrysanthellin A; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR305278
RECORD_TITLE: Chrysanthellin A; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$SPLASH: splash10-000i-0790000000-4d454edf91d9c1fc0718
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  91.9699 15.0 15
  394.1077 17.0 17
  489.52005 13.0 13
  570.45734 17.0 17
  706.73474 13.0 13
  726.69928 17.0 17
  746.57825 19.0 19
  754.06561 16.0 16
  754.39148 15.0 15
  773.48224 17.0 17
  777.77277 15.0 15
  889.82977 15.0 15
  1189.60791 596.0 595
  1190.08618 15.0 15
  1190.43701 13.0 13
  1190.58875 188.0 188
  1190.65967 62.0 62
  1191.63184 76.0 76
  1192.58887 15.0 15
  1192.63831 14.0 14
  1208.25171 17.0 17
  1213.13513 28.0 28
  1213.6239 26.0 26
  1214.08423 15.0 15
  1214.57544 15.0 15
  1216.57568 39.0 39
  1217.06421 15.0 15
  1217.11511 20.0 20
  1235.60938 1000.0 999
  1235.71338 13.0 13
//

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