ACCESSION: MSBNK-RIKEN-PR303886
RECORD_TITLE: Saikosaponin b2; 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$NAME: Saikosaponin b2
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C42H68O13
CH$EXACT_MASS: 780.993
CH$SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@@]43C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
CH$IUPAC: InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1
CH$LINK: INCHIKEY
WRYJYFCCMSVEPQ-ORAXXRKOSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.1008
AC$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: splash10-000l-2971100000-7304fa8448027e013c15
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
57.03647 185.0 185
75.04367 239.0 239
79.05206 217.0 217
81.07165 239.0 239
87.04124 217.0 217
93.0732 870.0 869
95.08347 228.0 228
99.03986 272.0 272
107.08439 196.0 196
109.05957 196.0 196
109.09873 304.0 304
111.07907 228.0 228
127.03238 239.0 239
133.10435 185.0 185
135.11639 337.0 337
139.1109 283.0 283
141.0607 391.0 391
143.07719 185.0 185
147.10913 196.0 196
147.11906 196.0 196
149.13026 326.0 326
157.10335 239.0 239
162.13841 207.0 207
163.10684 261.0 261
166.14786 652.0 651
169.09642 196.0 196
171.12402 261.0 261
175.15578 272.0 272
177.16948 391.0 391
187.14261 1000.0 999
187.15096 685.0 684
187.16461 239.0 239
188.15602 196.0 196
199.14662 196.0 196
201.1655 196.0 196
203.14598 196.0 196
213.14754 196.0 196
215.1665 207.0 207
215.17786 196.0 196
229.16219 413.0 413
229.18875 196.0 196
231.17625 217.0 217
237.80991 196.0 196
239.18262 609.0 608
241.15263 217.0 217
241.18675 228.0 228
243.21783 185.0 185
245.19176 457.0 457
253.20145 217.0 217
254.20566 207.0 207
256.22586 217.0 217
265.19455 261.0 261
271.20145 272.0 272
273.22656 272.0 272
279.20181 250.0 250
281.21759 543.0 542
283.2204 185.0 185
285.21802 185.0 185
285.22873 272.0 272
289.20709 196.0 196
305.22089 228.0 228
309.20877 217.0 217
337.22156 217.0 217
337.25873 207.0 207
361.2713 185.0 185
367.28183 293.0 293
380.30954 185.0 185
394.31439 196.0 196
419.32504 315.0 315
420.32196 185.0 185
437.3045 185.0 185
455.33813 196.0 196
456.37027 217.0 217
523.2818 261.0 261
//
