MassBank Record: MSBNK-RIKEN-PR307814
ACCESSION: MSBNK-RIKEN-PR307814
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-0924000000-d13c3689087fd316a384
PK$NUM_PEAK: 223
PK$PEAK: m/z int. rel.int.
83.01578 5.0 5
107.015 18.0 18
108.01943 10.0 10
109.03028 6.0 6
110.02911 6.0 6
111.01113 10.0 10
121.02615 5.0 5
122.0287 5.0 5
122.03896 6.0 6
124.01324 13.0 13
125.02312 1000.0 999
126.0248 58.0 58
127.02082 13.0 13
127.46709 8.0 8
134.03201 7.0 7
137.02034 5.0 5
142.25078 8.0 8
145.0408 7.0 7
147.04738 5.0 5
151.00116 172.0 172
151.03662 8.0 8
152.01062 158.0 158
152.04515 9.0 9
153.01469 108.0 108
154.02129 12.0 12
155.02428 13.0 13
165.0139 6.0 6
165.10725 7.0 7
166.01782 6.0 6
167.03059 7.0 7
175.03195 5.0 5
176.00961 6.0 6
177.02766 7.0 7
178.9978 237.0 237
179.03369 7.0 7
179.9917 8.0 8
180.00105 38.0 38
180.0118 18.0 18
181.01108 45.0 45
183.04648 10.0 10
188.04718 5.0 5
189.01785 17.0 17
189.03001 5.0 5
191.02415 12.0 12
191.03453 33.0 33
191.30164 6.0 6
193.04247 6.0 6
199.04056 14.0 14
203.03712 6.0 6
204.0519 5.0 5
205.04306 6.0 6
210.7361 5.0 5
214.0609 6.0 6
215.03474 6.0 6
217.05399 6.0 6
218.02501 9.0 9
219.0217 11.0 11
219.03552 26.0 26
219.06042 6.0 6
220.03773 6.0 6
227.02988 11.0 11
227.0383 8.0 8
228.03781 18.0 18
228.63683 6.0 6
229.03804 6.0 6
229.05392 8.0 8
230.39714 5.0 5
231.0583 7.0 7
231.07513 7.0 7
232.02501 8.0 8
239.03218 6.0 6
239.07961 7.0 7
241.05386 12.0 12
244.06512 8.0 8
251.06221 6.0 6
253.02605 6.0 6
253.04572 11.0 11
253.06612 11.0 11
254.04646 13.0 13
255.0728 23.0 23
256.0701 18.0 18
257.07935 8.0 8
258.04279 6.0 6
258.04974 12.0 12
259.10876 5.0 5
264.07828 5.0 5
267.02249 7.0 7
267.06607 12.0 12
268.06839 14.0 14
268.07568 42.0 42
269.0679 5.0 5
269.08029 18.0 18
270.07779 8.0 8
270.09109 6.0 6
271.06216 9.0 9
271.10168 6.0 6
277.04984 6.0 6
278.04562 6.0 6
278.06204 7.0 7
278.68811 5.0 5
283.04697 11.0 11
283.06342 5.0 5
283.09033 6.0 6
284.06534 11.0 11
284.09335 10.0 10
287.11078 7.0 7
289.09412 6.0 6
292.03424 10.0 10
292.10147 5.0 5
293.04684 6.0 6
293.09525 12.0 12
294.04535 12.0 12
294.05737 13.0 13
294.08807 12.0 12
295.06247 6.0 6
296.035 6.0 6
297.07547 45.0 45
298.03995 6.0 6
299.09558 18.0 18
299.11249 6.0 6
301.07547 5.0 5
303.05704 8.0 8
304.07062 7.0 7
304.08527 9.0 9
304.17651 6.0 6
305.03546 7.0 7
305.0542 11.0 11
305.09344 7.0 7
306.05667 6.0 6
307.06174 5.0 5
308.05991 10.0 10
308.37778 6.0 6
309.06677 26.0 26
310.03214 6.0 6
310.04868 41.0 41
311.05975 7.0 7
311.09048 8.0 8
311.10263 35.0 35
311.60724 8.0 8
312.08502 6.0 6
316.07687 5.0 5
318.08405 6.0 6
319.10043 6.0 6
320.07831 6.0 6
320.11224 5.0 5
321.06821 5.0 5
322.0437 64.0 64
322.08612 6.0 6
323.06128 14.0 14
323.08398 20.0 20
324.08694 12.0 12
325.04437 13.0 13
325.06924 200.0 200
325.10739 7.0 7
326.06213 5.0 5
326.07843 35.0 35
328.07602 6.0 6
329.10864 7.0 7
331.09863 8.0 8
332.06772 13.0 13
333.10388 9.0 9
334.0755 5.0 5
335.07846 9.0 9
335.0947 8.0 8
336.0816 12.0 12
337.0611 26.0 26
337.09457 5.0 5
338.07101 5.0 5
341.79486 9.0 9
345.06323 6.0 6
346.0961 6.0 6
347.08319 8.0 8
347.0994 15.0 15
347.11395 12.0 12
348.05933 21.0 21
348.0838 12.0 12
348.09772 6.0 6
348.11487 6.0 6
350.35208 8.0 8
353.09717 7.0 7
357.07162 5.0 5
359.07233 6.0 6
359.11243 5.0 5
360.05151 7.0 7
361.10651 6.0 6
362.07529 13.0 13
362.08786 7.0 7
363.06619 6.0 6
363.11642 8.0 8
364.07779 7.0 7
364.12161 5.0 5
365.09851 8.0 8
365.116 7.0 7
366.11206 12.0 12
366.12848 6.0 6
371.11832 5.0 5
374.06882 6.0 6
375.09222 11.0 11
377.1055 18.0 18
380.13174 7.0 7
388.08707 6.0 6
389.10464 6.0 6
390.1004 5.0 5
391.06387 5.0 5
391.11057 5.0 5
392.07751 18.0 18
395.108 6.0 6
404.09998 6.0 6
405.09436 7.0 7
406.09918 6.0 6
407.09512 6.0 6
407.10718 16.0 16
413.05203 5.0 5
419.07358 6.0 6
421.08679 6.0 6
423.09756 8.0 8
430.05734 6.0 6
430.10434 9.0 9
431.06171 5.0 5
433.0892 6.0 6
434.08548 6.0 6
435.10165 7.0 7
454.11334 6.0 6
//
system version 2.2.8-SNAPSHOT