ACCESSION: MSBNK-RIKEN-PR303813
RECORD_TITLE: Saikosaponin a; 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$NAME: Saikosaponin a
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C42H68O13
CH$EXACT_MASS: 780.993
CH$SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@@H]36)[C@@H](O)C[C@@]45C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
CH$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$LINK: INCHIKEY
KYWSCMDFVARMPN-MSSMMRRTSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.1571
AC$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: splash10-0670-1981200000-76a77f9d81a04ee541f9
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
85.02895 228.0 228
95.08253 152.0 152
95.08864 127.0 127
96.09081 247.0 247
97.0228 127.0 127
97.101 114.0 114
97.10628 158.0 158
101.05988 120.0 120
105.0682 576.0 575
107.08609 108.0 108
109.10858 114.0 114
111.07586 108.0 108
111.08402 114.0 114
113.09496 120.0 120
117.06408 146.0 146
123.12005 108.0 108
125.02574 215.0 215
125.04432 146.0 146
129.03433 139.0 139
129.05508 297.0 297
133.09818 253.0 253
133.10847 114.0 114
135.11751 108.0 108
137.1355 133.0 133
139.11411 133.0 133
145.1024 241.0 241
147.11098 108.0 108
149.13095 241.0 241
151.11221 405.0 405
151.14412 114.0 114
157.09976 266.0 266
159.11856 392.0 392
161.13037 278.0 278
162.09727 133.0 133
163.1523 108.0 108
165.12917 348.0 348
167.14116 108.0 108
173.13313 297.0 297
173.14137 133.0 133
173.95531 127.0 127
175.13637 146.0 146
176.14705 278.0 278
177.12769 139.0 139
177.15483 120.0 120
181.09921 114.0 114
185.1214 146.0 146
185.13277 500.0 500
187.14026 133.0 133
187.14931 1000.0 999
188.1445 114.0 114
188.15929 127.0 127
189.15631 114.0 114
191.14418 133.0 133
193.16524 215.0 215
197.13559 196.0 196
199.14934 133.0 133
201.16423 241.0 241
202.16678 114.0 114
204.18459 108.0 108
205.16371 127.0 127
205.19742 139.0 139
206.16508 114.0 114
208.17975 114.0 114
209.13719 215.0 215
211.1423 323.0 323
211.16707 108.0 108
212.13777 152.0 152
213.15622 158.0 158
213.16989 316.0 316
214.17213 190.0 190
215.13869 266.0 266
216.17004 152.0 152
223.15497 114.0 114
225.16568 133.0 133
226.15273 158.0 158
227.15277 114.0 114
227.18129 171.0 171
228.17291 146.0 146
232.16174 133.0 133
236.13763 146.0 146
237.17111 177.0 177
239.16525 152.0 152
239.40416 120.0 120
241.19235 190.0 190
242.18597 139.0 139
246.19542 127.0 127
249.15749 114.0 114
249.18741 297.0 297
251.16989 127.0 127
251.18108 108.0 108
251.19009 114.0 114
253.20259 348.0 348
254.17868 127.0 127
254.19389 190.0 190
255.20644 247.0 247
259.20953 108.0 108
263.22769 127.0 127
265.18845 234.0 234
265.20035 234.0 234
265.21042 127.0 127
266.20743 165.0 165
267.19922 108.0 108
267.20648 323.0 323
269.19754 108.0 108
271.19931 177.0 177
277.18939 120.0 120
277.22009 310.0 310
279.19263 120.0 120
279.21661 316.0 316
283.21411 127.0 127
285.22589 127.0 127
297.2153 184.0 184
339.23694 127.0 127
349.28461 203.0 203
349.30414 209.0 209
351.26501 108.0 108
361.25241 108.0 108
362.29358 177.0 177
373.2966 133.0 133
376.31027 190.0 190
389.32495 215.0 215
402.31949 146.0 146
407.33289 127.0 127
411.32254 247.0 247
419.33066 842.0 841
426.634 127.0 127
426.681 108.0 108
437.34454 247.0 247
455.33307 127.0 127
455.35397 241.0 241
456.349 158.0 158
//
