ACCESSION: MSBNK-RIKEN-PR301871
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: splash10-052s-1792500000-0669b39f8ee3b50baed0
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
68.2439 56.0 56
69.0206 71.0 71
71.04787 54.0 54
75.62585 56.0 56
81.06607 56.0 56
83.0509 118.0 118
85.02692 233.0 233
86.03325 100.0 100
97.0251 42.0 42
97.02988 147.0 147
103.04372 108.0 108
111.03706 127.0 127
111.04624 346.0 346
111.07735 42.0 42
115.03883 100.0 100
123.1201 44.0 44
127.03284 47.0 47
128.04095 44.0 44
129.05348 434.0 434
130.05099 100.0 100
130.06044 42.0 42
133.04829 61.0 61
135.12048 49.0 49
145.04378 115.0 115
145.05173 110.0 110
147.04332 64.0 64
147.05788 299.0 299
147.06552 689.0 688
148.07497 42.0 42
149.13152 140.0 140
150.13882 42.0 42
153.05815 98.0 98
159.06799 44.0 44
163.05302 88.0 88
163.14781 59.0 59
163.15446 56.0 56
165.07584 47.0 47
166.05531 42.0 42
168.7081 54.0 54
171.06282 98.0 98
173.13206 51.0 51
175.05255 51.0 51
175.14261 44.0 44
177.1653 74.0 74
179.0717 42.0 42
179.17976 49.0 49
182.93057 66.0 66
187.056 42.0 42
189.16562 309.0 309
189.17514 47.0 47
194.06422 51.0 51
195.05301 59.0 59
195.17751 81.0 81
199.06931 74.0 74
201.05968 98.0 98
201.06885 110.0 110
201.16345 61.0 61
202.07585 49.0 49
203.18329 309.0 309
203.19098 142.0 142
204.17686 49.0 49
207.16656 213.0 213
207.18001 252.0 252
213.07721 93.0 93
215.18123 108.0 108
223.06178 44.0 44
225.06706 96.0 96
225.08112 51.0 51
226.07834 42.0 42
231.08087 93.0 93
235.16573 78.0 78
236.15419 42.0 42
237.08183 44.0 44
237.1747 54.0 54
239.0811 42.0 42
239.09338 162.0 162
240.10042 51.0 51
241.07294 56.0 56
243.07533 54.0 54
243.08705 159.0 159
245.08928 132.0 132
247.16927 49.0 49
247.20982 59.0 59
248.08389 56.0 56
249.18304 49.0 49
255.07851 147.0 147
255.0869 176.0 176
256.08594 66.0 66
257.10953 51.0 51
258.11008 49.0 49
259.07214 44.0 44
259.08228 76.0 76
261.0918 118.0 118
261.10504 110.0 110
269.35263 56.0 56
273.09662 456.0 456
273.11386 88.0 88
274.09525 96.0 96
274.10657 49.0 49
275.10928 157.0 157
276.1145 49.0 49
279.09409 44.0 44
279.1051 123.0 123
280.11267 44.0 44
281.23108 51.0 51
286.68719 44.0 44
289.07687 49.0 49
291.10104 51.0 51
293.11508 199.0 199
293.1322 169.0 169
294.13492 91.0 91
295.10056 147.0 147
309.11151 152.0 152
309.1218 245.0 245
309.13882 42.0 42
310.11441 42.0 42
311.11914 108.0 108
327.22665 42.0 42
330.24884 59.0 59
332.53421 42.0 42
339.23633 54.0 54
343.24664 42.0 42
371.12094 42.0 42
391.31488 44.0 44
391.33276 279.0 279
392.32849 54.0 54
394.35675 64.0 64
397.30487 132.0 132
397.33102 110.0 110
407.35025 61.0 61
409.33725 341.0 341
409.91733 42.0 42
410.2074 51.0 51
419.15717 44.0 44
425.3454 130.0 130
425.36478 47.0 47
426.34586 137.0 137
427.34714 54.0 54
435.33167 47.0 47
437.28485 59.0 59
437.30515 76.0 76
437.33997 1000.0 999
439.35422 238.0 238
455.1579 51.0 51
455.35196 532.0 531
456.35406 284.0 284
496.0632 71.0 71
497.33478 49.0 49
505.36646 47.0 47
540.41357 42.0 42
583.39764 49.0 49
600.39435 44.0 44
//
