ACCESSION: MSBNK-RIKEN-PR303854
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: splash10-000j-1981100000-b96b56f0b307183b67c2
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
83.03796 342.0 342
85.02306 633.0 632
85.03078 620.0 619
95.06873 291.0 291
97.03513 266.0 266
105.07341 342.0 342
106.07246 329.0 329
107.08464 253.0 253
109.06515 342.0 342
109.10349 354.0 354
109.88728 228.0 228
111.07906 380.0 380
123.11398 241.0 241
139.11345 608.0 607
149.13011 1000.0 999
149.13882 785.0 784
157.968 266.0 266
161.13904 253.0 253
163.05679 367.0 367
165.06853 228.0 228
165.12216 709.0 708
169.10847 443.0 443
174.12924 494.0 494
177.15858 253.0 253
178.1675 354.0 354
183.12105 215.0 215
187.14441 671.0 670
187.15672 253.0 253
193.10863 215.0 215
195.11865 266.0 266
199.14656 291.0 291
200.15637 291.0 291
201.16678 228.0 228
202.13759 291.0 291
202.16142 215.0 215
213.1651 253.0 253
214.17953 266.0 266
216.18802 253.0 253
217.19298 228.0 228
219.16582 456.0 456
221.18752 342.0 342
222.186 215.0 215
223.14731 570.0 569
225.17084 418.0 418
227.1673 215.0 215
227.17307 456.0 456
233.19505 443.0 443
241.1922 582.0 581
243.17256 494.0 494
243.21361 266.0 266
253.18781 266.0 266
253.21196 253.0 253
257.18881 253.0 253
265.20752 266.0 266
267.20248 228.0 228
267.22079 228.0 228
271.20032 304.0 304
273.21942 304.0 304
279.21124 329.0 329
280.21082 215.0 215
284.21912 253.0 253
297.21143 215.0 215
297.22186 266.0 266
310.22302 291.0 291
311.22552 228.0 228
319.22668 215.0 215
319.23666 291.0 291
321.25854 215.0 215
350.29236 228.0 228
351.30499 241.0 241
360.29245 253.0 253
397.3024 253.0 253
401.31772 215.0 215
407.33746 215.0 215
419.30984 443.0 443
419.32385 241.0 241
420.34534 253.0 253
437.33289 291.0 291
437.35742 468.0 468
//
