ACCESSION: MSBNK-RIKEN-PR301866
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-2090000302-cf67e7f3fd6c53a07541
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
309.12308 17.0 17
387.11938 19.0 19
405.15591 15.0 15
425.16367 12.0 12
442.17813 12.0 12
472.17957 15.0 15
501.18344 18.0 18
567.19525 16.0 16
587.19635 35.0 35
588.22351 13.0 13
608.12817 32.0 32
617.2301 14.0 14
617.25012 13.0 13
618.24188 12.0 12
644.61847 12.0 12
690.11145 13.0 13
731.27014 16.0 16
749.19489 18.0 18
749.24707 12.0 12
749.27515 86.0 86
749.30469 30.0 30
750.09314 15.0 15
750.26886 18.0 18
751.3819 14.0 14
752.45331 29.0 29
752.47864 14.0 14
753.48242 35.0 35
753.50262 13.0 13
765.45392 12.0 12
767.44153 27.0 27
767.48206 12.0 12
782.49384 13.0 13
805.7301 12.0 12
877.47046 13.0 13
898.47089 21.0 21
907.53583 16.0 16
913.50476 45.0 45
914.4718 14.0 14
914.51508 12.0 12
914.54877 18.0 18
927.51312 30.0 30
927.57001 18.0 18
928.52515 21.0 21
929.54852 14.0 14
930.48163 12.0 12
930.55249 18.0 18
943.51654 27.0 27
944.49786 14.0 14
1041.56091 16.0 16
1059.51477 12.0 12
1059.57544 28.0 28
1059.60974 30.0 30
1060.08716 12.0 12
1060.57861 13.0 13
1075.52673 21.0 21
1075.56909 28.0 28
1076.5946 12.0 12
1089.58179 28.0 28
1089.61365 30.0 30
1090.62415 16.0 16
1144.07715 12.0 12
1155.64624 23.0 23
1218.74207 14.0 14
1219.59302 18.0 18
1220.65564 16.0 16
1221.55151 37.0 37
1221.62524 1000.0 999
//
