ACCESSION: MSBNK-RIKEN-PR304300
RECORD_TITLE: Licoricesaponin G2; 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$NAME: Licoricesaponin G2
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C42H62O17
CH$EXACT_MASS: 838.941
CH$SMILES: C[C@]12CC[C@@](C)(C[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C(O)=O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(O)=O
CH$IUPAC: InChI=1S/C42H62O17/c1-37-11-12-38(2,36(54)55)16-19(37)18-15-20(44)31-39(3)9-8-22(40(4,17-43)21(39)7-10-42(31,6)41(18,5)14-13-37)56-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,43,45-49H,7-14,16-17H2,1-6H3,(H,50,51)(H,52,53)(H,54,55)/t19-,21+,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35+,37+,38-,39-,40+,41+,42+/m0/s1
CH$LINK: INCHIKEY
WBQVRPYEEYUEBQ-OJVDLISWSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.355767
AC$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$FOCUSED_ION: PRECURSOR_M/Z 839.405977
PK$SPLASH: splash10-014r-0431900000-61779a45bcb4329644ca
PK$NUM_PEAK: 266
PK$PEAK: m/z int. rel.int.
85.02136 7.0 7
85.02898 33.0 33
95.01362 12.0 12
95.08454 11.0 11
95.0909 6.0 6
99.08135 11.0 11
103.04266 8.0 8
105.05893 7.0 7
105.07137 12.0 12
107.08391 24.0 24
109.1008 39.0 39
109.11037 10.0 10
111.08443 9.0 9
113.01845 8.0 8
113.02385 5.0 5
119.07937 10.0 10
119.08545 32.0 32
121.09539 8.0 8
121.10123 22.0 22
122.10549 7.0 7
123.00575 8.0 8
123.08051 6.0 6
123.11409 14.0 14
123.12132 19.0 19
131.03554 10.0 10
131.08266 6.0 6
133.09993 30.0 30
133.10899 12.0 12
134.10411 8.0 8
135.08232 8.0 8
135.11516 41.0 41
137.09473 10.0 10
137.13235 15.0 15
140.69196 5.0 5
141.01805 335.0 335
142.02298 12.0 12
145.10098 35.0 35
147.08002 5.0 5
147.11452 55.0 55
147.12231 36.0 36
148.11769 11.0 11
149.13377 29.0 29
157.10164 13.0 13
159.02925 115.0 115
159.08296 5.0 5
159.11426 48.0 48
160.03349 7.0 7
161.0912 6.0 6
161.12241 11.0 11
161.13216 37.0 37
161.14587 7.0 7
163.13435 9.0 9
163.15358 6.0 6
164.15125 12.0 12
165.13211 9.0 9
169.1086 6.0 6
173.09599 9.0 9
173.13074 61.0 61
174.05295 8.0 8
175.112 7.0 7
175.14876 131.0 131
176.14597 11.0 11
176.15427 6.0 6
177.03641 18.0 18
177.12752 8.0 8
177.15924 16.0 16
177.1729 8.0 8
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181.10062 6.0 6
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187.09619 5.0 5
187.13138 6.0 6
187.14777 68.0 68
188.14479 7.0 7
189.12949 6.0 6
189.14268 8.0 8
189.16257 95.0 95
189.17526 16.0 16
190.15584 6.0 6
191.14307 7.0 7
193.16 7.0 7
199.15468 13.0 13
200.15277 18.0 18
201.12083 7.0 7
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201.18065 6.0 6
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203.13635 6.0 6
205.11842 6.0 6
205.13666 6.0 6
205.15651 34.0 34
205.1691 10.0 10
211.14754 17.0 17
213.16508 26.0 26
214.16319 7.0 7
214.17509 8.0 8
215.14076 41.0 41
215.18297 28.0 28
217.1561 81.0 81
218.15599 21.0 21
219.16643 10.0 10
221.15308 6.0 6
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225.16161 8.0 8
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227.14194 5.0 5
227.18423 16.0 16
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233.15424 62.0 62
233.17143 5.0 5
234.16502 9.0 9
235.16916 90.0 90
236.17216 13.0 13
237.14429 7.0 7
239.18071 25.0 25
239.83977 6.0 6
241.19409 21.0 21
241.20679 13.0 13
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245.14883 5.0 5
245.20282 13.0 13
246.15955 11.0 11
246.16792 6.0 6
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250.16591 15.0 15
251.16476 8.0 8
252.1761 5.0 5
253.1893 7.0 7
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257.17978 6.0 6
257.18869 7.0 7
257.2009 5.0 5
259.20532 10.0 10
261.16895 9.0 9
261.18484 8.0 8
262.18842 6.0 6
263.15591 21.0 21
263.16873 48.0 48
264.16379 17.0 17
265.18707 16.0 16
265.20145 17.0 17
266.20337 6.0 6
267.21301 11.0 11
268.22986 7.0 7
269.18561 9.0 9
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269.22083 6.0 6
271.21301 15.0 15
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283.20404 30.0 30
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297.21976 9.0 9
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301.22012 28.0 28
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304.20157 8.0 8
311.23999 11.0 11
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317.19614 15.0 15
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317.22781 6.0 6
318.21191 7.0 7
325.2131 9.0 9
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331.22046 7.0 7
331.23584 15.0 15
332.23212 7.0 7
335.25049 6.0 6
339.22452 9.0 9
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349.26584 5.0 5
356.22672 5.0 5
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365.27982 16.0 16
375.31717 6.0 6
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383.26175 5.0 5
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469.33212 1000.0 999
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470.33392 364.0 364
471.32584 22.0 22
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487.2796 9.0 9
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488.34528 144.0 144
489.35236 23.0 23
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563.31995 7.0 7
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