ACCESSION: MSBNK-RIKEN-PR301870
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$SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
CH$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/t24-,25-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1
CH$LINK: INCHIKEY
RYHDIBJJJRNDSX-MCGLQMIESA-N
AC$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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 +3.00 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$CHROMATOGRAPHY: RETENTION_TIME 5.37805
AC$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$FOCUSED_ION: PRECURSOR_M/Z 1221.62626
PK$SPLASH: splash10-00di-2090000101-afc07345f7c2dd1eaf04
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
394.8017 10.0 10
404.28378 9.0 9
441.17203 9.0 9
455.3703 9.0 9
567.20233 16.0 16
584.71985 9.0 9
587.22931 37.0 37
588.20245 9.0 9
588.23712 11.0 11
603.21899 9.0 9
605.3833 10.0 10
617.23328 9.0 9
619.24426 13.0 13
619.41241 10.0 10
619.44458 12.0 12
679.69159 9.0 9
711.72748 11.0 11
724.12994 10.0 10
749.26025 42.0 42
749.31134 12.0 12
750.29291 15.0 15
751.44385 31.0 31
751.47705 24.0 24
752.45087 10.0 10
753.479 15.0 15
765.46216 12.0 12
766.5213 9.0 9
767.45923 10.0 10
781.45483 22.0 22
782.47583 23.0 23
797.44244 10.0 10
897.4931 21.0 21
898.53827 19.0 19
900.53589 9.0 9
909.51312 11.0 11
914.46307 17.0 17
914.50903 18.0 18
914.53394 10.0 10
927.49146 15.0 15
927.54095 24.0 24
927.56055 10.0 10
928.52295 10.0 10
928.56342 21.0 21
930.5285 11.0 11
943.50708 10.0 10
944.53827 10.0 10
945.50085 13.0 13
1033.0304 10.0 10
1059.56311 41.0 41
1059.62805 24.0 24
1060.54248 19.0 19
1060.59619 10.0 10
1061.58398 9.0 9
1075.51831 22.0 22
1075.56921 20.0 20
1075.61218 13.0 13
1076.51086 9.0 9
1076.56506 10.0 10
1089.40881 9.0 9
1089.58276 96.0 96
1089.63843 9.0 9
1090.52832 9.0 9
1090.59436 19.0 19
1091.61646 9.0 9
1094.57324 9.0 9
1187.5946 10.0 10
1203.67493 17.0 17
1220.66052 15.0 15
1220.71582 12.0 12
1221.40857 10.0 10
1221.44165 10.0 10
1221.53467 18.0 18
1221.62476 1000.0 999
1221.65283 363.0 363
//
