ACCESSION: MSBNK-RIKEN-PR305398
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$SPLASH: splash10-0002-0421300900-e7ff886ab5f4536eef16
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  89.01874 7.0 7
  89.02468 11.0 11
  97.02823 8.0 8
  101.02299 155.0 155
  102.0293 11.0 11
  103.03901 7.0 7
  104.03793 7.0 7
  115.03545 8.0 8
  125.02206 62.0 62
  127.03427 7.0 7
  131.03233 6.0 6
  133.04767 9.0 9
  143.03062 22.0 22
  143.037 32.0 32
  144.03554 10.0 10
  145.04584 7.0 7
  161.04338 252.0 252
  163.06133 119.0 119
  164.07037 7.0 7
  179.05382 5.0 5
  191.03487 7.0 7
  205.06924 61.0 61
  221.06665 14.0 14
  229.06987 8.0 8
  247.08124 233.0 233
  248.0786 13.0 13
  248.09673 11.0 11
  263.0679 7.0 7
  265.09055 48.0 48
  323.09439 112.0 112
  324.10385 11.0 11
  367.12357 77.0 77
  368.12518 21.0 21
  391.12183 7.0 7
  409.1131 9.0 9
  409.13004 31.0 31
  409.14648 20.0 20
  410.14041 12.0 12
  468.98022 5.0 5
  469.15549 412.0 412
  470.15231 48.0 48
  470.17224 32.0 32
  471.15497 15.0 15
  471.17542 13.0 13
  603.3689 7.0 7
  603.40582 10.0 10
  604.39264 7.0 7
  663.79126 6.0 6
  749.44812 1000.0 999
  750.45044 434.0 434
  751.40381 8.0 8
  751.45789 95.0 95
  752.42047 5.0 5
  752.45441 11.0 11
  791.46899 7.0 7
  1219.58545 7.0 7
  1219.6228 7.0 7
  1221.62939 7.0 7
//