ACCESSION: MSBNK-RIKEN-PR304392
RECORD_TITLE: Saikosaponin D; 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$NAME: Saikosaponin D
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C42H68O13
CH$EXACT_MASS: 780.993
CH$SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC35OC[C@@]6(CCC(C)(C)CC36)C(O)C[C@@]45C)[C@]2(C)CO)[C@H](O)C(OC2OC(CO)C(O)C(O)[C@H]2O)C1O
CH$IUPAC: InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22?,23-,24-,25?,26?,27+,28?,29?,30?,31-,32-,33?,34?,35+,37+,38+,39-,40+,41-,42?/m1/s1
CH$LINK: INCHIKEY
KYWSCMDFVARMPN-DISCDMJRSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.253117
AC$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$FOCUSED_ION: PRECURSOR_M/Z 781.4732687
PK$SPLASH: splash10-02ti-1960200000-87d74700d95d3aa37c72
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
69.07178 157.0 157
75.04092 206.0 206
75.04587 157.0 157
85.02792 471.0 471
85.0365 157.0 157
95.08287 353.0 353
95.08801 157.0 157
97.10066 402.0 402
97.10809 225.0 225
106.06719 157.0 157
107.08672 431.0 431
109.05945 157.0 157
109.09921 333.0 333
109.10699 373.0 373
110.10265 186.0 186
111.04626 441.0 441
111.08614 422.0 422
119.08681 431.0 431
121.10459 324.0 324
129.05424 167.0 167
131.07047 186.0 186
133.10083 373.0 373
135.11574 853.0 852
137.10272 196.0 196
137.13104 176.0 176
144.0909 176.0 176
145.05478 235.0 235
146.10674 206.0 206
147.10992 167.0 167
149.13002 196.0 196
149.13744 157.0 157
150.13644 304.0 304
151.15059 167.0 167
158.09935 157.0 157
161.13824 343.0 343
161.15024 157.0 157
162.1368 176.0 176
163.12044 216.0 216
163.14468 196.0 196
169.09048 157.0 157
170.10497 343.0 343
173.10526 167.0 167
174.13014 157.0 157
175.15224 167.0 167
177.13478 157.0 157
177.17285 167.0 167
180.15144 186.0 186
183.12149 157.0 157
185.13515 225.0 225
187.11693 225.0 225
187.14497 206.0 206
187.15273 353.0 353
189.1658 206.0 206
190.16924 510.0 509
194.12228 176.0 176
199.14752 157.0 157
200.15054 167.0 167
201.15924 186.0 186
201.17412 157.0 157
202.17082 186.0 186
203.13799 196.0 196
204.1804 294.0 294
211.14238 186.0 186
212.15433 167.0 167
213.14511 186.0 186
213.16612 157.0 157
213.17783 167.0 167
214.17912 176.0 176
215.17827 157.0 157
215.19055 157.0 157
217.15794 167.0 167
219.13148 186.0 186
227.09975 353.0 353
227.18004 167.0 167
229.17987 206.0 206
229.19763 206.0 206
231.17432 539.0 538
239.09579 216.0 216
239.18111 324.0 324
241.19566 373.0 373
251.18317 235.0 235
253.19675 176.0 176
253.20978 176.0 176
254.06107 167.0 167
254.19514 235.0 235
255.17801 245.0 245
255.22079 196.0 196
256.21173 157.0 157
257.19901 196.0 196
267.1748 157.0 157
271.19382 206.0 206
273.22699 206.0 206
281.19485 294.0 294
282.21841 157.0 157
283.18863 157.0 157
301.21646 324.0 324
312.58514 167.0 167
359.24207 167.0 167
361.28491 235.0 235
396.33411 176.0 176
401.32462 167.0 167
407.33188 167.0 167
409.36124 176.0 176
411.3165 333.0 333
411.33105 157.0 157
412.33606 157.0 157
419.33359 1000.0 999
425.33453 157.0 157
427.36288 167.0 167
437.34427 235.0 235
438.33786 157.0 157
//
