ACCESSION: MSBNK-RIKEN-PR305405
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$SPLASH: splash10-0002-0431000900-1877986d51b845e87d11
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  71.01473 29.0 29
  97.03011 66.0 66
  99.04551 29.0 29
  101.0236 109.0 109
  115.03494 34.0 34
  119.04086 25.0 25
  125.02237 104.0 104
  141.01413 22.0 22
  143.03242 77.0 77
  161.04027 190.0 190
  161.04662 146.0 146
  163.05756 160.0 160
  203.05138 22.0 22
  205.07182 21.0 21
  205.07974 42.0 42
  206.07565 23.0 23
  207.07726 22.0 22
  231.69041 23.0 23
  247.07361 194.0 194
  247.08578 75.0 75
  248.08963 47.0 47
  252.1468 22.0 22
  266.09842 25.0 25
  270.14032 25.0 25
  305.08487 23.0 23
  323.09674 45.0 45
  325.11118 34.0 34
  349.1037 23.0 23
  350.10675 26.0 26
  367.11447 59.0 59
  368.12421 25.0 25
  410.1387 22.0 22
  469.15051 99.0 99
  470.1474 26.0 26
  471.32925 23.0 23
  603.35596 25.0 25
  604.41058 32.0 32
  612.99152 23.0 23
  749.4483 1000.0 999
  749.58405 22.0 22
  750.43011 104.0 104
  750.45044 187.0 187
  751.17651 25.0 25
  751.44916 87.0 87
  751.46936 86.0 86
  764.57471 25.0 25
  791.48962 26.0 26
//