MassBank Record: MSBNK-RIKEN-PR304313
ACCESSION: MSBNK-RIKEN-PR304313
RECORD_TITLE: Soyasaponin Ba; 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$NAME: Soyasaponin Ba
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C48H78O19
CH$EXACT_MASS: 959.133
CH$SMILES: CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1
CH$IUPAC: InChI=1S/C48H78O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61)
CH$LINK: INCHIKEY
WFRQIKSNAYYUJZ-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.969333
AC$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$FOCUSED_ION: PRECURSOR_M/Z 959.5210067
PK$SPLASH: splash10-006x-0111910000-ecbec3187bcb196aa86e
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
109.09954 17.0 17
127.03761 11.0 11
141.01877 42.0 42
145.04391 13.0 13
145.05261 16.0 16
149.13362 13.0 13
159.03111 35.0 35
163.06088 222.0 222
164.06146 17.0 17
175.14821 9.0 9
177.0415 32.0 32
177.16113 19.0 19
189.16716 15.0 15
191.17575 18.0 18
191.19029 6.0 6
193.15466 6.0 6
195.17435 26.0 26
201.16917 10.0 10
203.18082 48.0 48
205.16434 9.0 9
205.19818 6.0 6
207.16847 10.0 10
207.17792 9.0 9
207.18703 6.0 6
208.17226 5.0 5
215.18568 13.0 13
217.18802 25.0 25
217.19872 21.0 21
218.19646 5.0 5
219.17261 5.0 5
221.1824 7.0 7
221.19493 24.0 24
227.18811 6.0 6
229.20108 6.0 6
233.18777 21.0 21
233.20123 10.0 10
234.19821 7.0 7
235.19762 7.0 7
243.20152 10.0 10
243.21765 10.0 10
245.18326 14.0 14
245.19646 11.0 11
247.20306 24.0 24
247.21632 7.0 7
248.21465 12.0 12
255.20718 6.0 6
273.22928 5.0 5
285.05853 7.0 7
285.22321 6.0 6
295.24301 6.0 6
303.06235 6.0 6
303.07504 13.0 13
315.26248 15.0 15
315.27789 13.0 13
316.27206 6.0 6
321.08118 141.0 141
322.08911 8.0 8
325.10681 26.0 26
325.12796 12.0 12
326.11304 10.0 10
329.27588 10.0 10
339.07422 9.0 9
339.09216 33.0 33
351.18622 11.0 11
365.19745 12.0 12
365.31268 8.0 8
365.3342 11.0 11
380.21039 6.0 6
381.31372 10.0 10
383.30771 5.0 5
383.32767 27.0 27
383.34589 10.0 10
405.23245 7.0 7
405.35159 94.0 94
406.3576 42.0 42
407.36295 15.0 15
423.36337 706.0 705
424.36557 235.0 235
425.35733 18.0 18
425.37997 19.0 19
441.30984 5.0 5
441.37299 1000.0 999
442.37708 351.0 351
443.35651 11.0 11
443.37704 32.0 32
443.39359 12.0 12
459.38184 8.0 8
460.38892 6.0 6
581.36096 7.0 7
581.38751 66.0 66
582.33496 6.0 6
582.38495 23.0 23
599.39502 386.0 386
600.38141 63.0 63
600.40198 90.0 90
601.40125 16.0 16
601.42395 6.0 6
617.39667 28.0 28
617.42017 21.0 21
617.435 7.0 7
618.4007 9.0 9
618.42535 12.0 12
619.41748 8.0 8
635.39978 9.0 9
635.42401 13.0 13
797.4682 19.0 19
//
system version 2.2.8-SNAPSHOT