MassBank Record: MSBNK-RIKEN-PR307834
ACCESSION: MSBNK-RIKEN-PR307834
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-0925000000-d9f702a2aa0a78059833
PK$NUM_PEAK: 218
PK$PEAK: m/z int. rel.int.
51.47794 6.0 6
54.04848 6.0 6
57.03105 7.0 7
83.01187 8.0 8
108.01861 15.0 15
109.0296 6.0 6
121.0261 6.0 6
123.04797 6.0 6
124.01108 18.0 18
125.02279 1000.0 999
125.83605 6.0 6
126.02621 61.0 61
128.02988 12.0 12
135.04698 6.0 6
137.02316 12.0 12
145.0293 12.0 12
146.03123 6.0 6
149.01666 6.0 6
149.02669 7.0 7
151.00171 155.0 155
151.05475 6.0 6
152.01082 136.0 136
152.01668 41.0 41
153.01804 108.0 108
153.06992 6.0 6
154.01881 6.0 6
162.0258 6.0 6
162.99928 7.0 7
163.00577 6.0 6
163.02844 6.0 6
163.04395 13.0 13
164.00696 8.0 8
165.01961 26.0 26
165.05193 6.0 6
175.03963 12.0 12
176.00983 6.0 6
177.01662 12.0 12
178.9978 219.0 219
179.99844 16.0 16
180.00732 38.0 38
180.99734 6.0 6
181.02052 6.0 6
183.04286 9.0 9
189.01257 6.0 6
190.02974 6.0 6
191.03482 6.0 6
193.05966 6.0 6
198.06032 7.0 7
199.04431 6.0 6
200.08017 6.0 6
201.01494 6.0 6
204.04169 6.0 6
205.04892 6.0 6
209.05408 9.0 9
211.04935 8.0 8
215.06047 13.0 13
215.07019 6.0 6
219.03506 6.0 6
226.06995 6.0 6
227.04048 38.0 38
227.0661 6.0 6
228.0446 8.0 8
231.03113 6.0 6
232.06584 6.0 6
240.03622 9.0 9
241.05133 6.0 6
241.06158 6.0 6
243.07645 6.0 6
252.03328 13.0 13
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254.06998 7.0 7
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257.03561 6.0 6
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264.03815 6.0 6
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266.06369 12.0 12
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268.07202 37.0 37
268.0943 6.0 6
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281.0722 6.0 6
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297.07965 25.0 25
297.09094 7.0 7
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300.09607 6.0 6
301.07779 14.0 14
306.0354 7.0 7
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306.10568 6.0 6
307.04684 27.0 27
307.06445 7.0 7
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308.07489 6.0 6
309.07358 18.0 18
310.04605 48.0 48
310.11572 6.0 6
310.89542 6.0 6
311.05075 7.0 7
311.06168 6.0 6
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312.04745 6.0 6
313.24719 7.0 7
317.0484 6.0 6
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317.11307 7.0 7
319.05637 7.0 7
319.10657 6.0 6
320.06256 6.0 6
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322.04663 88.0 88
323.05328 7.0 7
323.08765 18.0 18
323.10342 8.0 8
324.08954 11.0 11
325.07053 223.0 223
325.099 6.0 6
326.07394 61.0 61
326.17877 6.0 6
327.08267 19.0 19
330.04422 6.0 6
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331.06216 14.0 14
331.08722 6.0 6
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335.07977 6.0 6
337.06912 22.0 22
338.04398 9.0 9
338.07309 23.0 23
339.1283 6.0 6
340.12378 6.0 6
345.07492 14.0 14
345.09326 6.0 6
346.06921 7.0 7
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347.08008 6.0 6
347.10077 13.0 13
348.099 20.0 20
349.06967 6.0 6
349.11185 13.0 13
350.07712 6.0 6
351.09491 7.0 7
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356.07248 8.0 8
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362.07526 15.0 15
363.07736 8.0 8
364.08734 13.0 13
365.086 10.0 10
365.10373 29.0 29
365.13766 6.0 6
366.108 6.0 6
367.0824 6.0 6
371.09528 7.0 7
376.08936 14.0 14
377.10251 23.0 23
379.1069 9.0 9
379.13376 6.0 6
385.08743 7.0 7
386.07599 6.0 6
389.10278 18.0 18
391.07938 7.0 7
391.11252 6.0 6
392.08331 6.0 6
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404.08313 14.0 14
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407.11072 11.0 11
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423.1185 6.0 6
424.11453 12.0 12
430.09039 6.0 6
433.09555 12.0 12
435.09677 9.0 9
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436.12775 6.0 6
//