ACCESSION: MSBNK-RIKEN-PR305406
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$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 1265.61718585183

PK$SPLASH: splash10-0002-0421300900-2df8531ca80df8138866
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  73.02608 14.0 14
  89.02205 15.0 15
  97.03108 12.0 12
  101.02377 108.0 108
  103.04055 27.0 27
  107.03036 7.0 7
  119.03652 18.0 18
  123.04102 7.0 7
  125.02277 38.0 38
  126.02411 7.0 7
  131.03561 8.0 8
  143.0325 38.0 38
  144.0388 7.0 7
  145.04361 8.0 8
  161.04369 240.0 240
  162.05049 10.0 10
  163.06149 71.0 71
  179.04877 7.0 7
  179.05449 18.0 18
  205.06915 37.0 37
  221.05254 7.0 7
  221.06348 17.0 17
  229.05528 5.0 5
  234.01006 5.0 5
  245.06731 12.0 12
  247.08067 207.0 207
  247.09978 7.0 7
  248.08067 32.0 32
  265.09695 19.0 19
  297.84225 5.0 5
  306.12369 7.0 7
  306.75345 5.0 5
  323.09805 135.0 135
  324.09088 7.0 7
  324.10281 12.0 12
  349.11893 12.0 12
  367.12436 104.0 104
  368.12445 7.0 7
  409.13364 35.0 35
  469.08356 6.0 6
  469.15485 374.0 374
  470.16302 71.0 71
  471.14151 8.0 8
  471.16232 17.0 17
  585.37555 8.0 8
  592.79553 6.0 6
  603.39734 9.0 9
  604.37891 7.0 7
  749.44861 1000.0 999
  750.44769 314.0 314
  751.43164 30.0 30
  751.45264 46.0 46
  1219.63757 8.0 8
//