ACCESSION: MSBNK-RIKEN-PR305389
RECORD_TITLE: Hederacoside C; 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$NAME: Hederacoside C
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₅₉H₉₆O₂₆
CH$EXACT_MASS: 1221.391
CH$SMILES: CC1OC(OC2C(O)C(O)C(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OCC(O)C(O)C8OC8OC(C)C(O)C(O)C8O)C(C)(CO)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)OC2CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21-76-52)84-50-43(72)39(68)35(64)25(2)79-50/h9,24-25,27-52,60-74H,10-23H2,1-8H3
CH$LINK: INCHIKEY RYHDIBJJJRNDSX-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 5.3895
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 1219.61170654783

PK$SPLASH: splash10-0f6t-0531100900-212291befcb7a8827184
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  83.01211 28.0 28
  99.00877 28.0 28
  101.02321 171.0 171
  103.04021 58.0 58
  125.02297 90.0 90
  125.03314 32.0 32
  131.0378 28.0 28
  141.01971 28.0 28
  143.03996 34.0 34
  144.04172 25.0 25
  157.03952 37.0 37
  160.90424 27.0 27
  161.03607 55.0 55
  161.04504 180.0 180
  162.04695 52.0 52
  163.05762 114.0 114
  163.06929 34.0 34
  164.06467 55.0 55
  205.07149 147.0 147
  210.11288 25.0 25
  221.05128 28.0 28
  221.06171 28.0 28
  222.07188 25.0 25
  246.07306 35.0 35
  247.07274 156.0 156
  248.07863 81.0 81
  265.09747 27.0 27
  266.09921 27.0 27
  323.09341 58.0 58
  324.10223 28.0 28
  324.13834 25.0 25
  349.12061 25.0 25
  367.12488 153.0 153
  409.1362 25.0 25
  469.13953 114.0 114
  469.16168 79.0 79
  470.17358 25.0 25
  471.33881 29.0 29
  585.39075 38.0 38
  586.38879 29.0 29
  603.40033 101.0 101
  645.40967 25.0 25
  749.45111 1000.0 999
  750.42383 76.0 76
  750.45618 431.0 431
  751.44928 101.0 101
  791.46204 27.0 27
  904.45728 25.0 25
  1219.64844 27.0 27
//