MassBank Record: MSBNK-RIKEN-PR303909
ACCESSION: MSBNK-RIKEN-PR303909
RECORD_TITLE: Silychrystin; 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$NAME: Silychrystin
CH$COMPOUND_CLASS: 2-arylbenzofuran flavonoids
CH$FORMULA: C25H22O10
CH$EXACT_MASS: 482.441
CH$SMILES: COC1=C(O)C=CC(=C1)[C@@H]1OC2=C(C=C(C=C2O)[C@H]2OC3=CC(O)=CC(O)=C3C(=O)[C@@H]2O)[C@H]1CO
CH$IUPAC: InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1
CH$LINK: INCHIKEY
BMLIIPOXVWESJG-LMBCONBSSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.95995
AC$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$FOCUSED_ION: PRECURSOR_M/Z 483.1285734
PK$SPLASH: splash10-0udr-0442900000-b8a207cbbb496e3ea280
PK$NUM_PEAK: 238
PK$PEAK: m/z int. rel.int.
67.02079 9.0 9
107.04741 11.0 11
111.00813 11.0 11
112.04397 15.0 15
120.05792 9.0 9
122.03249 12.0 12
123.04547 26.0 26
124.04755 10.0 10
127.05191 11.0 11
130.29333 13.0 13
137.04366 10.0 10
137.05933 279.0 279
138.04797 13.0 13
138.06044 23.0 23
138.07565 12.0 12
143.0513 12.0 12
143.40665 10.0 10
147.04131 9.0 9
148.05064 21.0 21
149.01569 9.0 9
149.02374 50.0 50
149.05833 11.0 11
151.03336 10.0 10
151.04086 14.0 14
153.01628 415.0 415
153.02458 135.0 135
154.01952 33.0 33
159.03517 12.0 12
161.06134 20.0 20
162.06923 9.0 9
164.0316 12.0 12
166.07187 11.0 11
167.03546 50.0 50
167.04622 13.0 13
172.9182 12.0 12
175.04047 10.0 10
176.03149 18.0 18
179.03889 16.0 16
181.00259 11.0 11
181.01822 10.0 10
181.06842 12.0 12
183.02864 12.0 12
187.07617 10.0 10
191.09999 11.0 11
193.06021 12.0 12
194.05981 11.0 11
194.07591 12.0 12
195.02931 126.0 126
195.06866 10.0 10
196.02501 12.0 12
196.03682 9.0 9
196.08746 10.0 10
197.06345 11.0 11
198.06763 11.0 11
201.04118 13.0 13
201.05287 10.0 10
203.0425 10.0 10
205.0652 36.0 36
209.4982 14.0 14
210.06906 24.0 24
211.0668 10.0 10
213.04834 12.0 12
213.06041 9.0 9
214.06656 11.0 11
221.05971 39.0 39
221.07126 17.0 17
223.08012 20.0 20
224.08345 12.0 12
226.05757 11.0 11
226.96321 10.0 10
227.03096 11.0 11
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229.09132 10.0 10
235.06474 9.0 9
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236.03204 9.0 9
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237.0511 10.0 10
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239.06955 45.0 45
240.07355 11.0 11
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251.07597 27.0 27
253.05165 15.0 15
253.07332 9.0 9
253.08545 31.0 31
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253.11208 9.0 9
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257.07834 11.0 11
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271.06177 9.0 9
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277.05859 21.0 21
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281.07797 22.0 22
282.08292 14.0 14
283.05154 51.0 51
283.06372 88.0 88
283.09647 51.0 51
285.03943 10.0 10
285.05096 32.0 32
287.57477 9.0 9
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291.08484 12.0 12
291.10422 15.0 15
293.07095 10.0 10
293.09811 9.0 9
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295.05807 20.0 20
297.10184 18.0 18
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300.05386 18.0 18
300.09503 11.0 11
300.41934 13.0 13
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302.07767 18.0 18
309.077 92.0 92
310.07684 15.0 15
310.08905 10.0 10
311.03668 19.0 19
311.05045 29.0 29
311.06943 70.0 70
312.05353 10.0 10
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321.10452 9.0 9
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331.09006 10.0 10
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351.10242 11.0 11
352.09198 9.0 9
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370.07837 11.0 11
375.07697 11.0 11
376.08594 11.0 11
379.10406 29.0 29
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380.24838 13.0 13
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389.09024 38.0 38
389.10898 14.0 14
390.10492 10.0 10
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398.07916 11.0 11
399.65936 10.0 10
403.08224 14.0 14
406.10361 9.0 9
407.11459 247.0 247
408.1105 67.0 67
409.12442 11.0 11
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417.09671 9.0 9
418.08621 10.0 10
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433.96347 9.0 9
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435.10837 632.0 631
436.06677 10.0 10
436.10162 60.0 60
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441.92236 11.0 11
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453.11868 1000.0 999
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455.22049 10.0 10
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465.11868 32.0 32
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483.06058 9.0 9
483.11057 59.0 59
483.13199 367.0 367
//
system version 2.2.8-SNAPSHOT