ACCESSION: MSBNK-RIKEN-PR305390
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$SPLASH: splash10-0002-0321300900-92f37c03e8ec4461c60a
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  71.01216 8.0 8
  73.0285 5.0 5
  81.03239 7.0 7
  89.02551 8.0 8
  97.02558 7.0 7
  97.02934 19.0 19
  99.00755 7.0 7
  101.02261 155.0 155
  113.02371 9.0 9
  119.03127 19.0 19
  125.02295 43.0 43
  143.03456 40.0 40
  157.0463 5.0 5
  158.91478 5.0 5
  161.04402 250.0 250
  161.05746 7.0 7
  162.04527 8.0 8
  163.05757 100.0 100
  203.04958 7.0 7
  203.06403 6.0 6
  205.06313 20.0 20
  205.07037 68.0 68
  221.05862 9.0 9
  221.07202 9.0 9
  247.07916 288.0 288
  248.07861 8.0 8
  265.09277 23.0 23
  267.08997 5.0 5
  323.09454 141.0 141
  324.10385 9.0 9
  325.10645 34.0 34
  325.12378 8.0 8
  349.10764 12.0 12
  367.10361 8.0 8
  367.12366 105.0 105
  368.14182 9.0 9
  391.12247 8.0 8
  401.88425 7.0 7
  409.11737 18.0 18
  409.13861 46.0 46
  469.1561 428.0 428
  469.36417 5.0 5
  470.16397 44.0 44
  471.16742 11.0 11
  603.37164 8.0 8
  749.38391 8.0 8
  749.4444 1000.0 999
  750.45258 403.0 403
  751.45001 87.0 87
  752.44177 14.0 14
  791.46521 28.0 28
  1219.54932 6.0 6
  1219.62048 9.0 9
//