MassBank Record: MSBNK-RIKEN-PR310881
ACCESSION: MSBNK-RIKEN-PR310881
RECORD_TITLE: Daidzein-8-C-glucoside; 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: Annotation level-1
CH$NAME: Daidzein-8-C-glucoside
CH$COMPOUND_CLASS: Isoflavone C-glycosides
CH$FORMULA: C21H20O9
CH$EXACT_MASS: 416.382
CH$SMILES: O=C3C(=COC1=C3(C=CC(O)=C1C2OC(CO)C(O)C(O)C2(O)))C4=CC=C(O)C=C4
CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2
CH$LINK: INCHIKEY
HKEAFJYKMMKDOR-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.27
AC$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$FOCUSED_ION: PRECURSOR_M/Z 417.11801
PK$SPLASH: splash10-014i-0097700000-8555bdad083964e4cb65
PK$NUM_PEAK: 257
PK$PEAK: m/z int. rel.int.
56.05277 22.0 2
119.04435 20.0 2
121.02146 19.0 2
121.8604 26.0 2
122.18593 26.0 2
123.04697 29.0 3
129.07031 33.0 3
133.03 49.0 4
135.03462 33.0 3
145.02557 20.0 2
145.91798 20.0 2
147.05032 48.0 4
148.94392 22.0 2
149.01114 46.0 4
149.02037 33.0 3
155.04082 20.0 2
155.09105 22.0 2
155.12302 26.0 2
157.06139 25.0 2
159.04546 28.0 2
161.01775 41.0 4
161.05858 27.0 2
163.04224 52.0 5
166.73834 32.0 3
167.07874 34.0 3
170.02695 17.0 1
170.03433 73.0 6
173.0619 34.0 3
179.03688 27.0 2
179.04584 29.0 3
180.32657 28.0 2
181.05737 22.0 2
182.07848 30.0 3
183.08339 26.0 2
185.06004 20.0 2
189.03383 41.0 4
193.06511 18.0 2
194.94824 42.0 4
195.04805 20.0 2
195.07982 59.0 5
197.02353 25.0 2
197.71974 37.0 3
200.53754 28.0 2
202.07184 23.0 2
211.07326 51.0 4
212.0928 25.0 2
216.66846 30.0 3
216.67578 25.0 2
221.05902 27.0 2
223.07295 36.0 3
223.08621 73.0 6
224.07195 30.0 3
224.08334 27.0 2
224.28484 24.0 2
225.10468 36.0 3
226.05333 25.0 2
226.06458 46.0 4
227.03923 36.0 3
227.07736 19.0 2
231.0743 38.0 3
235.08356 22.0 2
236.06349 61.0 5
237.0896 24.0 2
238.08025 20.0 2
239.06641 247.0 21
239.07762 64.0 6
239.85776 34.0 3
240.06042 45.0 4
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240.08411 346.0 30
241.07848 63.0 5
241.09216 94.0 8
241.11122 17.0 1
242.08148 36.0 3
242.10695 20.0 2
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247.08858 27.0 2
249.05231 17.0 1
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251.07556 38.0 3
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252.11211 80.0 7
253.0985 21.0 2
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256.2023 20.0 2
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260.55627 18.0 2
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267.06583 2775.0 241
267.24936 28.0 2
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268.06485 882.0 76
268.07709 1049.0 91
268.10117 24.0 2
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283.04453 39.0 3
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288.0864 24.0 2
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291.0636 17.0 1
292.07312 186.0 16
293.05682 30.0 3
293.08163 65.0 6
293.09555 19.0 2
294.05228 26.0 2
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295.06049 64.0 6
295.11752 18.0 2
296.06039 57.0 5
296.78995 20.0 2
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297.03232 26.0 2
297.04044 56.0 5
297.07507 4417.0 383
298.04648 28.0 2
298.07513 690.0 60
298.08896 326.0 28
299.0705 145.0 13
299.08743 24.0 2
305.03748 19.0 2
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306.0918 18.0 2
307.04242 55.0 5
307.06503 47.0 4
307.09598 1104.0 96
307.11475 156.0 14
308.0705 20.0 2
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310.09406 21.0 2
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312.07083 18.0 2
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318.58322 60.0 5
319.03598 22.0 2
319.09595 22.0 2
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320.07321 30.0 3
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321.02969 20.0 2
321.07513 1158.0 100
322.06647 166.0 14
322.08194 136.0 12
323.07614 25.0 2
323.09848 30.0 3
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324.09189 20.0 2
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327.09518 51.0 4
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328.06628 40.0 3
328.09479 44.0 4
329.09561 18.0 2
333.06836 115.0 10
333.08698 18.0 2
334.07324 47.0 4
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335.08911 387.0 34
335.10281 165.0 14
335.20044 17.0 1
336.10361 41.0 4
338.06842 34.0 3
339.07608 25.0 2
339.1004 21.0 2
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350.79544 24.0 2
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351.05371 31.0 3
351.07642 492.0 43
351.08664 1161.0 101
351.22171 25.0 2
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352.08344 346.0 30
352.86844 28.0 2
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381.064 19.0 2
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381.20587 32.0 3
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382.09094 259.0 22
382.10751 120.0 10
382.59949 22.0 2
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383.10175 40.0 3
384.10187 43.0 4
389.16516 26.0 2
398.04459 23.0 2
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399.10547 1727.0 150
400.10431 432.0 37
400.11679 182.0 16
401.1174 19.0 2
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417.00662 28.0 2
417.03662 85.0 7
417.06296 87.0 8
417.11673 11520.0 999
//