MassBank Record: MSBNK-RIKEN-PR307853
ACCESSION: MSBNK-RIKEN-PR307853
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$SMILES: COC1=C(O)C=CC(=C1)C1OC2=C(C=C(C=C2O)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C1CO
CH$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
CH$LINK: INCHIKEY
BMLIIPOXVWESJG-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 -2.75 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$CHROMATOGRAPHY: RETENTION_TIME 4.955217
AC$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$FOCUSED_ION: PRECURSOR_M/Z 481.11402044783
PK$SPLASH: splash10-004i-0934000000-2d2c27d4aa3627598e7b
PK$NUM_PEAK: 244
PK$PEAK: m/z int. rel.int.
57.03322 8.0 8
60.13028 8.0 8
61.39865 10.0 10
65.00089 6.0 6
83.00623 9.0 9
83.01245 6.0 6
107.00764 6.0 6
107.01423 11.0 11
121.02717 7.0 7
123.04609 6.0 6
125.02321 1000.0 999
126.0272 27.0 27
126.90435 6.0 6
128.03697 6.0 6
129.29228 7.0 7
131.54379 6.0 6
137.01534 9.0 9
137.0278 16.0 16
137.05838 6.0 6
138.026 6.0 6
143.08138 6.0 6
144.75569 8.0 8
149.06145 6.0 6
150.03264 8.0 8
151.00122 165.0 165
152.00841 86.0 86
153.01146 53.0 53
153.01906 152.0 152
154.02205 14.0 14
155.02252 8.0 8
162.03159 6.0 6
163.00793 6.0 6
163.02972 6.0 6
165.02 12.0 12
165.05284 13.0 13
174.03404 11.0 11
174.28537 6.0 6
175.03166 7.0 7
176.00874 6.0 6
177.01624 7.0 7
178.99712 289.0 289
179.89146 11.0 11
179.99561 14.0 14
180.00639 55.0 55
181.00957 44.0 44
181.04594 6.0 6
184.04549 6.0 6
185.02461 9.0 9
186.05161 6.0 6
187.03055 6.0 6
187.18272 6.0 6
189.01439 6.0 6
191.03409 34.0 34
191.98848 6.0 6
192.04887 6.0 6
194.05669 6.0 6
199.0405 18.0 18
200.04872 11.0 11
202.05605 7.0 7
203.05783 6.0 6
203.07043 7.0 7
203.99303 6.0 6
214.05908 6.0 6
215.02303 6.0 6
215.05836 6.0 6
216.04544 6.0 6
217.01443 7.0 7
217.04839 7.0 7
218.14238 7.0 7
219.03201 23.0 23
223.03629 6.0 6
225.01993 7.0 7
226.02202 10.0 10
226.05739 6.0 6
227.03354 22.0 22
228.0356 12.0 12
228.04602 6.0 6
229.03606 7.0 7
231.06641 8.0 8
232.04269 11.0 11
234.78099 6.0 6
236.04616 6.0 6
237.06203 7.0 7
239.063 6.0 6
240.04431 8.0 8
241.04927 6.0 6
241.75584 6.0 6
242.04253 7.0 7
242.06281 6.0 6
248.08472 6.0 6
252.03618 9.0 9
253.0594 23.0 23
254.04993 7.0 7
255.0639 19.0 19
256.06226 14.0 14
256.07834 17.0 17
256.08975 11.0 11
256.43726 8.0 8
257.04926 13.0 13
257.07559 7.0 7
262.90921 6.0 6
264.05112 6.0 6
266.04675 9.0 9
266.05875 6.0 6
268.07385 12.0 12
269.07596 6.0 6
269.09177 16.0 16
271.09009 18.0 18
271.10141 22.0 22
273.0759 14.0 14
277.04269 6.0 6
279.07068 6.0 6
282.04376 6.0 6
282.05438 6.0 6
283.0607 11.0 11
283.08759 8.0 8
284.0668 13.0 13
291.06674 9.0 9
291.11017 9.0 9
292.03375 8.0 8
293.04269 7.0 7
293.0668 9.0 9
294.0441 34.0 34
294.06186 8.0 8
294.07092 9.0 9
295.04834 7.0 7
295.06122 6.0 6
295.08698 7.0 7
295.10345 6.0 6
296.0585 12.0 12
297.06927 24.0 24
297.0787 32.0 32
297.09927 6.0 6
298.07346 9.0 9
299.07721 14.0 14
299.08667 6.0 6
300.09714 8.0 8
301.10501 9.0 9
305.0499 8.0 8
306.04465 13.0 13
306.05447 15.0 15
306.08661 10.0 10
307.04236 8.0 8
307.05945 6.0 6
307.08932 6.0 6
308.05087 6.0 6
308.06989 22.0 22
308.11658 6.0 6
308.17383 6.0 6
310.04486 39.0 39
311.04477 6.0 6
311.06287 6.0 6
311.08737 6.0 6
312.05981 7.0 7
312.10519 6.0 6
317.07993 8.0 8
319.08737 13.0 13
321.07849 6.0 6
322.04745 51.0 51
322.06021 15.0 15
322.08347 6.0 6
323.04639 12.0 12
323.07773 13.0 13
323.10559 7.0 7
325.06708 112.0 112
325.07858 106.0 106
325.10873 8.0 8
326.05283 6.0 6
326.07773 48.0 48
327.05896 6.0 6
327.08008 13.0 13
329.10016 7.0 7
330.08331 6.0 6
331.10287 6.0 6
332.04968 6.0 6
333.06522 6.0 6
333.11838 6.0 6
334.07721 6.0 6
335.08435 9.0 9
335.10254 6.0 6
337.05038 6.0 6
337.06805 22.0 22
337.10147 6.0 6
338.06339 14.0 14
338.08386 19.0 19
338.1015 6.0 6
339.11957 7.0 7
340.09131 6.0 6
341.07632 6.0 6
345.07495 13.0 13
345.09012 6.0 6
345.11356 12.0 12
346.08908 6.0 6
346.14899 8.0 8
347.09964 23.0 23
348.06052 12.0 12
348.09467 17.0 17
348.10367 6.0 6
349.09726 12.0 12
349.11871 18.0 18
350.05353 6.0 6
350.11853 7.0 7
351.0824 7.0 7
354.08627 6.0 6
355.09296 6.0 6
356.07629 9.0 9
359.08847 6.0 6
361.09915 8.0 8
362.07501 8.0 8
363.08096 6.0 6
363.92838 6.0 6
365.08908 6.0 6
365.10733 45.0 45
367.10446 7.0 7
371.08606 6.0 6
373.07654 6.0 6
374.08936 15.0 15
376.08594 18.0 18
377.08771 14.0 14
377.10904 6.0 6
379.11627 7.0 7
380.11807 8.0 8
385.06342 14.0 14
386.08746 7.0 7
388.09338 6.0 6
389.09634 6.0 6
389.1153 12.0 12
390.09067 6.0 6
390.11719 9.0 9
392.09607 6.0 6
404.10019 6.0 6
404.11627 6.0 6
406.09412 10.0 10
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408.09866 6.0 6
412.04453 6.0 6
415.0925 7.0 7
416.08734 6.0 6
418.06073 14.0 14
419.12445 6.0 6
434.08902 14.0 14
435.10519 19.0 19
436.1077 8.0 8
446.09042 6.0 6
//