ACCESSION: MSBNK-RIKEN-PR301895
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: splash10-004i-1982300000-1dc8248026d414e24388
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
57.77174 146.0 146
72.05133 160.0 160
75.04719 458.0 458
83.04729 139.0 139
83.05116 132.0 132
85.0272 507.0 506
97.02466 146.0 146
106.06667 181.0 181
119.08492 368.0 368
127.03651 583.0 582
129.05229 1000.0 999
137.13364 153.0 153
146.5153 125.0 125
147.06398 847.0 846
147.08247 118.0 118
147.11899 125.0 125
149.09192 118.0 118
149.12929 167.0 167
159.1221 118.0 118
161.12967 125.0 125
163.05673 264.0 264
165.08572 174.0 174
171.11717 174.0 174
173.13632 257.0 257
175.1391 188.0 188
176.14929 125.0 125
177.12241 167.0 167
177.13989 118.0 118
179.13359 139.0 139
183.11676 125.0 125
185.13487 271.0 271
186.11952 146.0 146
186.13541 132.0 132
187.1496 160.0 160
188.1543 410.0 410
189.13757 194.0 194
191.13809 153.0 153
191.17192 361.0 361
191.17775 146.0 146
199.1472 146.0 146
201.1628 285.0 285
201.17966 118.0 118
203.13963 431.0 431
203.17043 479.0 479
203.18454 312.0 312
205.07182 139.0 139
212.14854 229.0 229
213.16499 382.0 382
213.17201 125.0 125
215.14777 125.0 125
215.17874 146.0 146
217.14401 188.0 188
217.15825 264.0 264
225.1561 125.0 125
229.15863 146.0 146
231.17386 271.0 271
233.15399 125.0 125
233.19069 132.0 132
233.44052 118.0 118
235.16232 375.0 375
237.16663 229.0 229
238.16045 132.0 132
243.08015 132.0 132
247.16193 278.0 278
247.18777 132.0 132
249.18225 146.0 146
249.20576 118.0 118
251.17451 146.0 146
253.1946 139.0 139
263.18378 146.0 146
266.173 118.0 118
269.18649 118.0 118
269.19638 139.0 139
273.1073 194.0 194
275.21613 146.0 146
287.20837 118.0 118
299.19843 264.0 264
301.21188 236.0 236
304.22745 132.0 132
309.11536 118.0 118
313.229 153.0 153
328.22543 174.0 174
348.11636 208.0 208
348.27527 146.0 146
353.24863 146.0 146
355.24945 201.0 201
364.76419 153.0 153
367.28165 174.0 174
377.33405 139.0 139
393.30823 132.0 132
393.3241 174.0 174
394.2847 139.0 139
394.3396 160.0 160
405.28253 167.0 167
405.30518 153.0 153
405.32574 118.0 118
406.32761 146.0 146
407.30231 125.0 125
407.33023 167.0 167
408.32623 271.0 271
421.31165 465.0 465
422.31259 243.0 243
423.3067 201.0 201
423.34018 257.0 257
435.3371 125.0 125
451.29184 181.0 181
451.31943 285.0 285
452.31384 132.0 132
452.33643 194.0 194
467.32489 118.0 118
487.34253 146.0 146
632.16461 139.0 139
//
