ACCESSION: MSBNK-RIKEN-PR305284
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$SPLASH: splash10-000l-0900000000-0bd5e1acb96da60fc8fe
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  62.0471 6.0 6
  115.21823 5.0 5
  131.02806 13.0 13
  163.06412 5.0 5
  338.10248 5.0 5
  375.07565 5.0 5
  379.11948 5.0 5
  381.13422 6.0 6
  425.15506 5.0 5
  441.14438 5.0 5
  441.15918 10.0 10
  441.17899 5.0 5
  442.16833 9.0 9
  482.34729 6.0 6
  483.16885 81.0 81
  483.18945 21.0 21
  483.21841 5.0 5
  484.17337 30.0 30
  485.17975 11.0 11
  515.53931 5.0 5
  526.1745 7.0 7
  555.1925 86.0 86
  556.18042 12.0 12
  556.19653 6.0 6
  609.11127 7.0 7
  619.93188 6.0 6
  633.38983 20.0 20
  633.40387 41.0 41
  634.40045 31.0 31
  647.9292 7.0 7
  651.97711 5.0 5
  761.44366 5.0 5
  787.18671 8.0 8
  840.54773 5.0 5
  944.91974 6.0 6
  1099.5332 5.0 5
  1099.57886 37.0 37
  1099.66931 5.0 5
  1100.57068 54.0 54
  1113.10205 8.0 8
  1171.55652 10.0 10
  1171.6178 15.0 15
  1172.60547 11.0 11
  1189.60596 1000.0 999
  1189.69446 10.0 10
  1190.60779 640.0 639
  1191.60388 183.0 183
  1192.61011 20.0 20
  1192.66418 10.0 10
  1212.61987 5.0 5
  1214.77344 5.0 5
  1215.12524 7.0 7
  1235.60559 121.0 121
//