ACCESSION: MSBNK-RIKEN-PR305274
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$SPLASH: splash10-001i-0300905000-a8388376d3465c5b2a79
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  60.95032 6.0 6
  71.00912 5.0 5
  89.02049 6.0 6
  101.01885 6.0 6
  101.0266 13.0 13
  113.02441 30.0 30
  113.05867 8.0 8
  115.04351 5.0 5
  127.0409 5.0 5
  131.03377 209.0 209
  143.0338 5.0 5
  145.04945 87.0 87
  146.05013 10.0 10
  149.05125 5.0 5
  163.05408 18.0 18
  163.06226 18.0 18
  164.07047 5.0 5
  173.04657 12.0 12
  215.05389 5.0 5
  277.09216 23.0 23
  295.09146 15.0 15
  295.10754 34.0 34
  337.11035 6.0 6
  337.12833 24.0 24
  361.10815 9.0 9
  379.12595 11.0 11
  381.14099 31.0 31
  387.12219 5.0 5
  404.82306 5.0 5
  405.14429 5.0 5
  423.15457 53.0 53
  424.14569 18.0 18
  424.16724 10.0 10
  441.16379 54.0 54
  465.16306 7.0 7
  466.16745 5.0 5
  483.17282 1000.0 999
  483.21173 9.0 9
  484.16757 126.0 126
  485.172 17.0 17
  485.19574 5.0 5
  525.18951 5.0 5
  555.18353 34.0 34
  555.19861 81.0 81
  557.20074 5.0 5
  587.42065 5.0 5
  633.40027 563.0 562
  634.39142 62.0 62
  634.40979 121.0 121
  635.40765 16.0 16
  635.42761 5.0 5
  646.69531 8.0 8
  665.49518 6.0 6
  717.39825 11.0 11
  717.42102 5.0 5
  743.43842 5.0 5
  823.92896 5.0 5
  1099.59558 15.0 15
  1100.55725 11.0 11
  1100.59204 23.0 23
  1101.57446 19.0 19
  1189.62402 19.0 19
  1190.58691 5.0 5
  1190.62073 10.0 10
//