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MassBank Record: MSBNK-RIKEN-PR308708

Chrysanthellin A; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR308708
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: Annotation level-1

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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 6.12
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 1235.60662

PK$SPLASH: splash10-000l-0900100000-cb229b5b6f0d7e0a608e
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  113.02615 20.0 5
  131.03761 79.0 22
  145.03632 19.0 5
  145.04865 20.0 5
  163.05383 22.0 6
  295.10489 47.0 13
  337.09738 20.0 5
  337.11871 18.0 5
  343.03714 20.0 5
  406.14389 18.0 5
  409.21976 20.0 5
  412.64661 21.0 6
  423.15808 18.0 5
  441.14728 97.0 27
  441.17215 24.0 7
  483.16953 350.0 96
  483.22159 27.0 7
  484.17169 112.0 31
  484.18961 28.0 8
  485.18146 42.0 11
  553.3902 18.0 5
  555.18597 72.0 20
  555.20728 60.0 16
  556.18298 41.0 11
  558.18958 18.0 5
  561.36047 21.0 6
  574.20728 20.0 5
  588.66003 25.0 7
  613.23248 18.0 5
  621.43933 33.0 9
  633.40363 164.0 45
  634.39514 41.0 11
  634.41547 53.0 14
  635.41931 62.0 17
  638.99023 21.0 6
  676.44293 18.0 5
  677.44305 22.0 6
  699.62982 20.0 5
  742.36285 18.0 5
  744.94177 19.0 5
  849.55182 21.0 6
  895.98108 26.0 7
  914.48389 20.0 5
  979.48004 27.0 7
  1040.51685 20.0 5
  1043.6853 18.0 5
  1099.56409 210.0 57
  1099.60852 46.0 13
  1100.52869 18.0 5
  1100.5575 22.0 6
  1100.59644 18.0 5
  1101.54272 25.0 7
  1101.57764 19.0 5
  1102.59888 18.0 5
  1171.61011 28.0 8
  1172.58093 25.0 7
  1189.60413 3654.0 999
  1189.72314 19.0 5
  1190.60901 1870.0 511
  1190.72107 22.0 6
  1191.55005 32.0 9
  1191.61658 538.0 147
  1191.71448 18.0 5
  1192.56421 46.0 13
  1192.60657 104.0 28
  1193.61584 46.0 13
  1194.58838 48.0 13
  1235.60803 366.0 100
//

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