ACCESSION: MSBNK-RIKEN-PR304362
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: splash10-0002-1691100000-89d3642d72d4c1e457d5
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
69.07185 163.0 163
82.99238 163.0 163
95.08826 769.0 768
97.10209 154.0 154
105.06862 183.0 183
109.10888 183.0 183
111.08204 173.0 173
119.08674 183.0 183
123.11687 202.0 202
134.11264 173.0 173
135.1143 163.0 163
135.12384 163.0 163
137.09471 231.0 231
145.0455 462.0 462
145.05254 154.0 154
147.11749 163.0 163
149.13136 1000.0 999
161.09717 279.0 279
163.1106 279.0 279
168.1525 163.0 163
169.09763 269.0 269
175.12509 154.0 154
175.1604 163.0 163
177.16605 346.0 346
179.15321 163.0 163
184.1291 202.0 202
187.12587 212.0 212
187.14014 173.0 173
187.15891 327.0 327
201.17552 500.0 500
203.18181 154.0 154
205.15846 163.0 163
211.15413 183.0 183
213.16409 375.0 375
213.17769 183.0 183
214.17139 154.0 154
215.16791 433.0 433
215.18239 173.0 173
216.15448 173.0 173
217.14771 192.0 192
217.16333 375.0 375
218.20293 154.0 154
219.17717 154.0 154
225.16902 192.0 192
225.91731 163.0 163
227.14598 212.0 212
227.18243 173.0 173
228.17049 173.0 173
230.16708 173.0 173
232.18213 212.0 212
233.14459 173.0 173
238.1729 202.0 202
239.172 154.0 154
241.19829 163.0 163
245.19148 337.0 337
251.17996 154.0 154
253.20488 510.0 509
254.21165 154.0 154
255.21077 154.0 154
259.21222 202.0 202
268.21558 173.0 173
269.21588 192.0 192
271.14764 173.0 173
280.21448 154.0 154
287.25266 154.0 154
290.23557 221.0 221
291.21661 212.0 212
299.24002 163.0 163
309.22977 154.0 154
337.26294 192.0 192
349.27789 173.0 173
355.39731 163.0 163
360.29016 173.0 173
379.28647 154.0 154
390.34543 183.0 183
397.30972 154.0 154
398.32483 173.0 173
411.3233 298.0 298
419.32193 154.0 154
437.33356 202.0 202
455.36304 163.0 163
456.33621 250.0 250
//
