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MassBank Record: MSBNK-RIKEN-PR305290

Chrysanthellin A; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR305290
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$SPLASH: splash10-001i-0401906000-71ae55497fb897723eb5
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  59.01239 6.0 6
  85.03076 7.0 7
  89.03323 6.0 6
  101.02359 43.0 43
  103.03567 12.0 12
  106.05331 6.0 6
  113.02276 48.0 48
  125.02598 5.0 5
  127.03467 11.0 11
  131.0329 306.0 306
  132.03648 9.0 9
  141.78552 6.0 6
  143.03349 12.0 12
  145.04924 78.0 78
  145.05525 23.0 23
  146.05321 13.0 13
  163.05879 46.0 46
  163.07088 5.0 5
  185.04674 8.0 8
  213.62495 8.0 8
  277.0921 59.0 59
  295.10144 28.0 28
  296.10953 5.0 5
  335.10947 6.0 6
  337.1124 66.0 66
  337.1228 34.0 34
  338.10901 11.0 11
  338.12363 19.0 19
  351.26624 5.0 5
  353.56622 5.0 5
  361.11737 16.0 16
  362.50784 6.0 6
  363.11142 5.0 5
  364.12943 5.0 5
  365.43445 5.0 5
  379.11792 5.0 5
  379.1286 12.0 12
  381.1344 18.0 18
  381.15161 17.0 17
  381.16907 5.0 5
  386.06705 7.0 7
  387.12613 5.0 5
  413.15762 6.0 6
  423.14743 40.0 40
  424.16245 16.0 16
  425.17215 5.0 5
  431.1442 12.0 12
  441.1658 30.0 30
  483.17123 1000.0 999
  484.11517 7.0 7
  484.17401 157.0 157
  484.21341 5.0 5
  485.17575 33.0 33
  488.18729 9.0 9
  526.17865 7.0 7
  555.18793 58.0 58
  555.21918 18.0 18
  556.18341 20.0 20
  556.20361 10.0 10
  557.21692 14.0 14
  572.74939 5.0 5
  576.45874 5.0 5
  587.39148 6.0 6
  615.36865 6.0 6
  615.40417 5.0 5
  633.40027 664.0 663
  633.44635 5.0 5
  634.40295 190.0 190
  635.38593 11.0 11
  635.42334 33.0 33
  636.40656 5.0 5
  654.27271 7.0 7
  675.42395 5.0 5
  717.45398 10.0 10
  730.39417 5.0 5
  762.44751 6.0 6
  929.47211 6.0 6
  1037.5658 7.0 7
  1099.58862 5.0 5
  1100.54773 17.0 17
  1103.54492 5.0 5
  1171.57336 5.0 5
  1172.58179 6.0 6
  1189.58875 18.0 18
//

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