ACCESSION: MSBNK-RIKEN-PR304299
RECORD_TITLE: Soyasaponin Bb; 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$NAME: Soyasaponin Bb
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C48H78O18
CH$EXACT_MASS: 943.134
CH$SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)C[C@@H](O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
CH$LINK: INCHIKEY
PTDAHAWQAGSZDD-IOVCITQVSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.092883
AC$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$FOCUSED_ION: PRECURSOR_M/Z 943.5260921
PK$SPLASH: splash10-006x-0111910000-059331e52140bfebbbd1
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
85.02341 13.0 13
85.02776 27.0 27
95.08614 6.0 6
109.09914 6.0 6
111.04562 13.0 13
129.054 49.0 49
135.12036 7.0 7
141.01714 37.0 37
145.04617 10.0 10
147.06572 60.0 60
159.02971 45.0 45
159.06708 7.0 7
159.1167 5.0 5
163.05942 66.0 66
164.06647 7.0 7
165.07332 7.0 7
177.03574 16.0 16
177.04395 9.0 9
177.15895 24.0 24
177.17238 14.0 14
188.15509 5.0 5
189.16414 7.0 7
191.17949 12.0 12
193.15337 11.0 11
195.17104 16.0 16
196.1808 5.0 5
201.16663 17.0 17
203.18021 39.0 39
204.17949 5.0 5
205.16516 9.0 9
207.15562 7.0 7
207.18059 7.0 7
208.17635 8.0 8
215.17693 20.0 20
217.19083 26.0 26
217.20029 20.0 20
219.17912 8.0 8
220.18161 6.0 6
221.17303 5.0 5
221.18604 19.0 19
221.19884 12.0 12
229.19469 9.0 9
231.21318 7.0 7
233.20039 6.0 6
243.21704 5.0 5
245.19321 21.0 21
247.20361 37.0 37
257.22482 7.0 7
261.21692 6.0 6
269.05811 5.0 5
269.06934 8.0 8
273.09515 16.0 16
287.07739 17.0 17
291.1051 10.0 10
301.24695 9.0 9
305.08237 25.0 25
305.09528 29.0 29
306.08002 6.0 6
309.11371 39.0 39
309.12668 9.0 9
315.267 20.0 20
316.27454 12.0 12
321.08322 20.0 20
323.09909 33.0 33
323.11673 6.0 6
325.18631 5.0 5
339.07416 5.0 5
339.08661 7.0 7
351.18417 17.0 17
365.19373 8.0 8
365.31274 17.0 17
365.33124 13.0 13
379.20993 9.0 9
383.33063 27.0 27
384.33328 7.0 7
395.38016 5.0 5
403.20966 6.0 6
405.33289 29.0 29
405.35159 47.0 47
406.35416 22.0 22
407.34415 6.0 6
407.37698 5.0 5
411.3588 10.0 10
423.31409 5.0 5
423.36273 667.0 666
424.36429 206.0 206
424.37839 70.0 70
425.37268 37.0 37
441.37268 1000.0 999
442.37424 333.0 333
443.37689 48.0 48
459.37177 10.0 10
460.38757 6.0 6
551.42151 5.0 5
570.4234 6.0 6
581.38159 39.0 39
582.3725 12.0 12
582.39148 29.0 29
599.30615 6.0 6
599.33624 7.0 7
599.39368 313.0 313
600.39069 48.0 48
600.41516 53.0 53
601.4043 10.0 10
605.44836 6.0 6
617.37225 6.0 6
617.39777 29.0 29
617.42371 17.0 17
635.40973 13.0 13
636.41418 5.0 5
797.43042 8.0 8
797.45306 11.0 11
797.48279 23.0 23
798.48596 25.0 25
//
