ACCESSION: MSBNK-RIKEN-PR304376
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: splash10-02di-0952100000-da562abf67be31c6618d
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
81.03714 161.0 161
85.02904 136.0 136
93.05968 136.0 136
95.08997 271.0 271
97.02875 195.0 195
105.05168 144.0 144
105.06379 153.0 153
107.08957 280.0 280
109.09773 305.0 305
111.04645 246.0 246
111.08186 153.0 153
112.0544 136.0 136
120.09345 161.0 161
121.09338 136.0 136
121.10234 136.0 136
123.0839 297.0 297
123.11633 619.0 618
128.04131 398.0 398
131.09137 144.0 144
133.1069 169.0 169
145.04738 178.0 178
145.05724 136.0 136
146.10234 178.0 178
147.06525 136.0 136
149.13306 288.0 288
150.14113 169.0 169
151.11665 415.0 415
153.09137 144.0 144
157.09998 203.0 203
161.11905 322.0 322
163.1489 492.0 492
165.12276 136.0 136
165.16466 136.0 136
174.1405 322.0 322
175.14742 1000.0 999
176.14467 136.0 136
177.15633 136.0 136
177.16719 136.0 136
183.12137 136.0 136
185.13463 271.0 271
186.14307 178.0 178
187.14763 610.0 609
188.15164 322.0 322
191.12962 186.0 186
191.13815 144.0 144
195.14787 144.0 144
197.1283 169.0 169
199.15352 347.0 347
201.12172 136.0 136
201.15323 169.0 169
201.168 144.0 144
203.17575 144.0 144
203.19298 136.0 136
206.14014 153.0 153
207.11584 212.0 212
207.18236 178.0 178
209.94528 136.0 136
213.15689 297.0 297
213.17188 246.0 246
215.16219 347.0 347
217.16119 314.0 314
220.30536 136.0 136
227.17691 161.0 161
231.17599 144.0 144
232.21004 153.0 153
241.19492 136.0 136
245.19 136.0 136
248.353 136.0 136
253.15855 178.0 178
253.19443 136.0 136
253.20312 203.0 203
255.1743 161.0 161
255.2063 153.0 153
265.20532 373.0 373
267.20511 271.0 271
268.22308 169.0 169
269.22995 178.0 178
276.19342 136.0 136
279.21793 288.0 288
281.21527 136.0 136
284.20148 136.0 136
285.21692 136.0 136
293.22238 280.0 280
310.23047 136.0 136
313.2049 178.0 178
317.21805 136.0 136
320.23953 178.0 178
321.21411 169.0 169
349.30508 229.0 229
351.26593 136.0 136
373.22101 144.0 144
377.34357 136.0 136
379.28589 136.0 136
379.29788 161.0 161
380.29099 136.0 136
381.30533 136.0 136
391.30365 136.0 136
391.33847 178.0 178
393.3027 153.0 153
393.3187 178.0 178
397.32507 153.0 153
398.31393 178.0 178
409.2915 288.0 288
409.34128 136.0 136
411.31445 144.0 144
411.34772 144.0 144
415.30411 144.0 144
419.33643 169.0 169
437.35721 169.0 169
455.3501 153.0 153
456.34094 136.0 136
456.36694 144.0 144
//
