ACCESSION: MSBNK-RIKEN-PR301868
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: splash10-000i-1792710000-77637e63314695e4d731
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
71.05131 47.0 47
73.02962 63.0 63
85.01176 50.0 50
85.02641 63.0 63
86.02183 85.0 85
87.0425 52.0 52
95.08994 69.0 69
97.03721 47.0 47
101.05772 50.0 50
111.04542 284.0 284
112.0435 116.0 116
115.04389 116.0 116
127.03841 72.0 72
129.05263 408.0 408
130.05823 149.0 149
133.0506 113.0 113
137.0569 50.0 50
145.04988 47.0 47
147.04939 66.0 66
147.0634 614.0 613
148.06815 121.0 121
149.08002 58.0 58
149.13419 74.0 74
150.1312 47.0 47
159.06854 61.0 61
161.13541 50.0 50
163.05835 132.0 132
163.07591 69.0 69
163.10306 69.0 69
163.1465 55.0 55
166.40274 50.0 50
175.05772 72.0 72
175.14638 50.0 50
177.16484 105.0 105
178.02083 63.0 63
184.06964 50.0 50
189.16208 157.0 157
189.17323 69.0 69
191.05402 52.0 52
195.05923 58.0 58
195.16864 47.0 47
201.06868 55.0 55
201.08473 124.0 124
201.1692 143.0 143
203.1657 50.0 50
204.18976 72.0 72
207.15704 58.0 58
207.17964 50.0 50
217.01154 74.0 74
217.18936 58.0 58
225.06412 72.0 72
225.08232 58.0 58
225.08946 50.0 50
229.19844 94.0 94
231.09004 55.0 55
231.16794 63.0 63
237.07597 157.0 157
239.09081 171.0 171
239.10138 110.0 110
240.10504 50.0 50
249.18649 50.0 50
250.19635 61.0 61
255.07405 58.0 58
257.0929 50.0 50
257.10504 52.0 52
258.10782 74.0 74
261.0347 47.0 47
261.09454 102.0 102
267.20325 52.0 52
273.09476 198.0 198
273.10751 132.0 132
274.10052 63.0 63
275.104 196.0 196
275.12036 102.0 102
277.08374 47.0 47
279.11307 331.0 331
280.10654 80.0 80
281.1076 47.0 47
285.18088 47.0 47
287.20276 55.0 55
293.11545 171.0 171
293.12762 182.0 182
293.18878 50.0 50
294.12576 251.0 251
295.09805 50.0 50
309.10678 204.0 204
315.2308 69.0 69
325.11511 72.0 72
339.09235 47.0 47
343.24985 66.0 66
343.26135 58.0 58
349.20157 55.0 55
349.47836 66.0 66
381.36511 47.0 47
382.27365 58.0 58
391.32196 116.0 116
391.33975 61.0 61
392.34442 52.0 52
393.35605 55.0 55
397.31555 55.0 55
401.15222 58.0 58
409.34888 482.0 482
410.34467 179.0 179
425.34268 102.0 102
427.3078 58.0 58
427.36682 47.0 47
437.33743 1000.0 999
437.35699 242.0 242
438.34506 251.0 251
438.36002 154.0 154
438.42365 47.0 47
439.35202 99.0 99
440.35406 80.0 80
441.33487 55.0 55
455.33728 160.0 160
455.36957 105.0 105
456.35403 226.0 226
457.34296 55.0 55
473.36749 50.0 50
494.34506 47.0 47
519.3739 50.0 50
547.35663 61.0 61
569.38055 72.0 72
570.38678 52.0 52
582.3927 63.0 63
583.41125 52.0 52
584.40527 107.0 107
761.8064 55.0 55
//
