ACCESSION: MSBNK-RIKEN-PR304307
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: splash10-0006-0111813109-7ac4322ea625169f32da
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
129.05305 14.0 14
141.01906 10.0 10
147.06248 13.0 13
149.13109 8.0 8
159.02116 5.0 5
159.02943 6.0 6
163.06165 34.0 34
163.14682 8.0 8
175.14981 16.0 16
177.03703 12.0 12
177.16354 9.0 9
189.16374 11.0 11
189.17004 5.0 5
195.17856 8.0 8
201.16348 7.0 7
203.17099 6.0 6
203.18155 18.0 18
203.19258 5.0 5
205.15448 7.0 7
205.17355 5.0 5
207.17667 9.0 9
215.17574 7.0 7
215.18637 12.0 12
217.19554 29.0 29
218.19536 8.0 8
219.16908 6.0 6
221.18832 9.0 9
233.18982 10.0 10
235.20767 5.0 5
243.1965 5.0 5
245.18793 6.0 6
245.23285 6.0 6
247.21217 12.0 12
261.22534 7.0 7
273.09091 7.0 7
287.07849 7.0 7
305.08524 19.0 19
305.09665 7.0 7
309.11676 20.0 20
313.25998 8.0 8
323.09848 24.0 24
323.11292 7.0 7
339.09302 5.0 5
339.10696 6.0 6
365.319 10.0 10
383.33359 19.0 19
405.33713 15.0 15
405.35547 28.0 28
406.35788 14.0 14
423.36234 286.0 286
424.36819 75.0 75
425.35861 12.0 12
425.38251 12.0 12
441.37131 347.0 347
442.31119 5.0 5
442.36517 49.0 49
442.38074 89.0 89
443.37097 29.0 29
459.39087 19.0 19
485.14456 7.0 7
581.37537 18.0 18
581.40369 13.0 13
582.38599 7.0 7
599.39532 160.0 160
600.39349 65.0 65
605.43414 36.0 36
606.43286 6.0 6
606.45447 10.0 10
617.40619 87.0 87
618.40594 44.0 44
618.43866 7.0 7
619.39709 6.0 6
619.4201 7.0 7
635.40131 22.0 22
635.41901 57.0 57
636.42242 14.0 14
781.45667 10.0 10
781.50409 10.0 10
782.47278 16.0 16
797.47034 124.0 124
798.47528 49.0 49
799.47394 9.0 9
943.44141 8.0 8
943.52411 1000.0 999
//
