ACCESSION: MSBNK-RIKEN-PR304326
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-c4a5faa63d096e215d68
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
85.03062 16.0 16
107.08714 7.0 7
109.09988 6.0 6
109.10477 8.0 8
111.04739 9.0 9
127.03929 6.0 6
129.05499 50.0 50
141.01674 26.0 26
145.04854 11.0 11
147.06467 78.0 78
159.02414 12.0 12
159.03055 41.0 41
159.06087 5.0 5
161.13187 9.0 9
163.0587 59.0 59
163.14822 17.0 17
165.05894 6.0 6
175.14601 8.0 8
175.1539 16.0 16
177.03902 35.0 35
177.05074 9.0 9
177.16321 24.0 24
187.14413 10.0 10
189.1635 24.0 24
190.17062 9.0 9
191.17982 13.0 13
193.1532 6.0 6
195.16637 8.0 8
195.17473 22.0 22
195.18446 7.0 7
201.16589 17.0 17
203.1628 7.0 7
203.1803 79.0 79
204.18497 12.0 12
205.15944 19.0 19
207.17346 27.0 27
209.05338 5.0 5
213.16772 5.0 5
215.17636 15.0 15
217.16321 5.0 5
217.19775 57.0 57
218.19633 14.0 14
219.17615 15.0 15
219.2139 5.0 5
221.18202 7.0 7
221.19257 23.0 23
222.18779 6.0 6
227.16975 5.0 5
227.17863 5.0 5
229.20291 16.0 16
231.0797 6.0 6
233.18829 20.0 20
235.19774 5.0 5
245.18924 19.0 19
246.19017 6.0 6
247.20509 20.0 20
247.21837 7.0 7
255.08102 6.0 6
261.21924 11.0 11
269.06387 5.0 5
273.08881 8.0 8
273.10007 9.0 9
273.22 10.0 10
287.07605 9.0 9
295.24408 7.0 7
303.07077 8.0 8
305.05478 6.0 6
305.0809 24.0 24
305.0929 29.0 29
306.08606 6.0 6
309.11368 34.0 34
309.1264 20.0 20
310.11829 6.0 6
311.27319 8.0 8
313.2518 6.0 6
315.26282 9.0 9
315.27563 13.0 13
316.27832 7.0 7
321.08231 23.0 23
323.09497 42.0 42
324.10339 6.0 6
324.49716 5.0 5
339.09384 11.0 11
339.1041 14.0 14
340.09787 7.0 7
351.17047 6.0 6
351.19089 5.0 5
365.19858 8.0 8
365.31226 10.0 10
366.18924 6.0 6
366.31989 6.0 6
381.32047 6.0 6
383.33072 13.0 13
383.34137 29.0 29
384.33221 21.0 21
393.35303 7.0 7
405.3519 93.0 93
406.35193 18.0 18
408.3569 6.0 6
411.35587 6.0 6
411.371 9.0 9
423.36179 748.0 747
424.35739 109.0 109
424.37119 163.0 163
425.367 59.0 59
441.37161 1000.0 999
442.37579 393.0 393
443.37436 40.0 40
443.39291 16.0 16
451.35983 6.0 6
459.38895 12.0 12
459.40994 5.0 5
460.39365 5.0 5
551.41559 6.0 6
569.42529 8.0 8
581.33813 9.0 9
581.3822 63.0 63
581.4068 26.0 26
582.38129 27.0 27
583.38611 11.0 11
599.39655 401.0 401
600.39844 127.0 127
600.43463 7.0 7
601.39758 22.0 22
605.46381 8.0 8
606.45312 11.0 11
617.39691 33.0 33
617.4173 42.0 42
618.40125 17.0 17
635.41064 9.0 9
636.42297 11.0 11
797.42163 9.0 9
797.4646 45.0 45
798.45978 20.0 20
//
