ACCESSION: MSBNK-RIKEN-PR301891
RECORD_TITLE: Madecassoside; 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$NAME: Madecassoside
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C48H78O20
CH$EXACT_MASS: 975.132
CH$SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42+,44-,45+,46+,47-,48+/m1/s1
CH$LINK: INCHIKEY
BNMGUJRJUUDLHW-CIZDPPTDSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.880217
AC$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$FOCUSED_ION: PRECURSOR_M/Z 975.5159214
PK$SPLASH: splash10-0002-1792500000-660392694c642cd34e0c
PK$NUM_PEAK: 151
PK$PEAK: m/z int. rel.int.
71.04768 140.0 140
83.05057 453.0 453
85.0251 100.0 100
85.03098 520.0 519
86.03162 113.0 113
103.03549 147.0 147
109.0228 113.0 113
109.03112 207.0 207
109.06332 133.0 133
111.04304 507.0 506
121.10233 160.0 160
123.08763 133.0 133
127.03305 273.0 273
129.05389 840.0 839
129.06444 133.0 133
133.10222 113.0 113
133.10658 267.0 267
145.04997 953.0 952
147.0627 1000.0 999
147.1102 133.0 133
148.0802 120.0 120
150.10823 133.0 133
151.14815 147.0 147
156.08495 187.0 187
159.10963 113.0 113
161.09627 140.0 140
163.0571 113.0 113
163.14612 127.0 127
167.11549 213.0 213
171.06448 167.0 167
171.10829 140.0 140
173.12564 260.0 260
174.13332 147.0 147
185.13205 127.0 127
185.22948 333.0 333
187.14331 193.0 193
187.15343 127.0 127
188.15161 133.0 133
191.14143 253.0 253
191.17528 120.0 120
191.18381 227.0 227
195.11674 113.0 113
199.05367 133.0 133
199.14905 460.0 460
201.15195 120.0 120
201.16504 553.0 552
203.12941 113.0 113
203.13843 113.0 113
203.17328 473.0 473
203.18945 187.0 187
203.33347 133.0 133
204.15668 120.0 120
205.15559 233.0 233
205.16745 113.0 113
205.19385 147.0 147
206.15334 140.0 140
206.20047 113.0 113
211.14557 127.0 127
213.13031 240.0 240
213.15985 240.0 240
213.17409 347.0 347
215.14636 240.0 240
215.18506 113.0 113
217.15524 447.0 447
217.19205 400.0 400
225.15849 167.0 167
227.17535 180.0 180
229.17453 173.0 173
229.1994 140.0 140
230.20732 113.0 113
235.16615 300.0 300
239.17363 167.0 167
241.19133 160.0 160
243.17984 180.0 180
245.23593 180.0 180
247.17142 520.0 519
249.16284 187.0 187
253.17685 113.0 113
253.18575 140.0 140
253.20538 133.0 133
256.19833 133.0 133
257.18661 113.0 113
261.18625 253.0 253
265.19827 173.0 173
267.22223 140.0 140
271.16559 120.0 120
273.06531 160.0 160
273.09216 133.0 133
275.20731 140.0 140
276.20169 133.0 133
277.1937 193.0 193
277.22308 127.0 127
281.18936 127.0 127
281.22705 200.0 200
283.21075 113.0 113
285.18134 140.0 140
289.21008 227.0 227
291.11777 120.0 120
295.24207 193.0 193
297.17068 113.0 113
298.22122 160.0 160
299.20139 120.0 120
303.22623 147.0 147
307.24078 113.0 113
311.27252 120.0 120
321.27151 140.0 140
325.19424 120.0 120
335.2403 133.0 133
342.25684 160.0 160
350.29501 113.0 113
357.23843 133.0 133
363.24271 113.0 113
375.29453 133.0 133
375.32251 127.0 127
386.39975 140.0 140
387.29379 133.0 133
388.3172 127.0 127
391.29364 153.0 153
393.28268 133.0 133
393.31796 693.0 692
395.32059 180.0 180
405.27905 133.0 133
405.31488 707.0 706
406.33652 140.0 140
407.28613 147.0 147
407.30908 240.0 240
407.33957 280.0 280
421.29279 153.0 153
421.3132 240.0 240
422.30075 113.0 113
422.33038 113.0 113
423.34024 127.0 127
425.35226 233.0 233
433.30051 127.0 127
433.32181 113.0 113
434.30243 113.0 113
439.31326 333.0 333
441.32211 133.0 133
442.35507 260.0 260
451.31921 113.0 113
452.33197 327.0 327
452.34985 113.0 113
453.28589 120.0 120
469.29639 140.0 140
469.32861 933.0 932
470.3381 267.0 267
471.35095 113.0 113
471.86292 120.0 120
487.34018 187.0 187
561.35645 127.0 127
620.25299 133.0 133
//
