MassBank Record: MSBNK-RIKEN-PR304264
ACCESSION: MSBNK-RIKEN-PR304264
RECORD_TITLE: epsilon-Viniferin; 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$NAME: epsilon-Viniferin
CH$COMPOUND_CLASS: 2-arylbenzofuran flavonoids
CH$FORMULA: C28H22O6
CH$EXACT_MASS: 454.478
CH$SMILES: OC1=CC=C(\C=C\C2=CC(O)=CC3=C2[C@H]([C@@H](O3)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1
CH$IUPAC: InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1
CH$LINK: INCHIKEY
FQWLMRXWKZGLFI-YVYUXZJTSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.807217
AC$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$FOCUSED_ION: PRECURSOR_M/Z 455.1489149
PK$SPLASH: splash10-0aos-0693000000-9f7a784c8efea0137ae8
PK$NUM_PEAK: 234
PK$PEAK: m/z int. rel.int.
107.0489 1000.0 999
108.05214 48.0 48
108.57177 5.0 5
109.04964 5.0 5
109.06047 5.0 5
111.044 8.0 8
118.57495 6.0 6
119.0495 27.0 27
120.05224 9.0 9
121.00159 6.0 6
121.02454 6.0 6
121.03262 5.0 5
121.05515 5.0 5
121.06924 9.0 9
123.02013 11.0 11
123.04175 19.0 19
123.04662 20.0 20
124.04678 12.0 12
126.25538 5.0 5
133.02734 49.0 49
133.03236 24.0 24
134.02898 5.0 5
137.0237 115.0 115
138.02721 9.0 9
141.07123 10.0 10
143.08823 8.0 8
145.06349 27.0 27
147.06918 9.0 9
147.08072 27.0 27
153.02905 5.0 5
153.06538 18.0 18
154.0686 8.0 8
157.06339 30.0 30
158.02676 6.0 6
158.07436 5.0 5
159.08664 6.0 6
165.06429 9.0 9
169.06277 58.0 58
171.04823 11.0 11
171.07924 21.0 21
171.08838 13.0 13
172.05045 6.0 6
173.06056 18.0 18
175.03497 10.0 10
177.06708 7.0 7
181.01987 5.0 5
181.04001 8.0 8
181.06435 121.0 121
182.06911 6.0 6
182.0795 12.0 12
183.08293 13.0 13
184.05113 8.0 8
185.05429 19.0 19
187.07594 29.0 29
187.09052 6.0 6
196.44458 5.0 5
197.03719 6.0 6
197.0596 128.0 128
197.07938 7.0 7
198.06528 14.0 14
199.05289 8.0 8
199.07504 554.0 553
199.92284 6.0 6
200.04646 8.0 8
200.07793 58.0 58
206.07417 6.0 6
209.00595 6.0 6
209.062 12.0 12
211.06613 13.0 13
211.07544 18.0 18
213.05096 9.0 9
213.10419 7.0 7
215.03738 6.0 6
215.0488 6.0 6
215.07018 768.0 767
216.06532 29.0 29
216.07506 86.0 86
216.12396 10.0 10
217.07526 25.0 25
219.07703 14.0 14
222.06322 11.0 11
222.07253 9.0 9
223.0769 39.0 39
225.0537 19.0 19
225.06102 11.0 11
226.06624 41.0 41
227.07135 330.0 330
228.07367 127.0 127
229.07281 13.0 13
229.0871 34.0 34
229.09973 5.0 5
231.10356 6.0 6
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233.09041 12.0 12
233.10406 8.0 8
234.06775 17.0 17
234.07619 6.0 6
235.07794 26.0 26
237.04736 10.0 10
238.06064 18.0 18
238.09644 5.0 5
239.03889 9.0 9
239.0692 459.0 459
240.06805 57.0 57
240.07912 59.0 59
241.05019 50.0 50
241.0894 18.0 18
242.05841 8.0 8
243.06558 34.0 34
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247.0896 5.0 5
247.4194 5.0 5
249.05212 17.0 17
249.06218 11.0 11
251.06094 38.0 38
251.06976 100.0 100
252.07535 49.0 49
254.05234 9.0 9
255.05473 55.0 55
255.06721 241.0 241
256.06573 32.0 32
256.07727 22.0 22
256.7605 6.0 6
257.07135 5.0 5
257.10352 11.0 11
260.08249 5.0 5
261.09497 6.0 6
262.0961 5.0 5
263.06567 13.0 13
265.0571 16.0 16
265.0751 6.0 6
265.09769 5.0 5
267.06461 65.0 65
268.06189 9.0 9
269.03705 10.0 10
269.0741 8.0 8
271.07281 7.0 7
272.09802 5.0 5
273.08624 15.0 15
275.08884 9.0 9
275.10202 18.0 18
277.07727 10.0 10
277.09326 19.0 19
280.68082 5.0 5
285.07938 6.0 6
285.10504 8.0 8
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287.10828 21.0 21
289.05438 5.0 5
289.07358 13.0 13
289.08093 29.0 29
291.09003 19.0 19
291.10214 34.0 34
292.09872 8.0 8
297.05521 5.0 5
297.08347 10.0 10
297.09717 35.0 35
298.07776 12.0 12
299.07822 14.0 14
299.11102 6.0 6
300.07269 9.0 9
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303.1098 8.0 8
304.11349 6.0 6
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306.10013 5.0 5
307.07388 30.0 30
307.09274 9.0 9
313.08224 14.0 14
314.08936 9.0 9
315.07648 18.0 18
315.09613 56.0 56
315.11359 18.0 18
316.08792 8.0 8
316.10037 30.0 30
316.12311 10.0 10
317.08615 46.0 46
317.1055 14.0 14
317.11395 5.0 5
317.80392 5.0 5
318.0741 6.0 6
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319.07806 10.0 10
319.09558 8.0 8
325.08926 55.0 55
325.1084 6.0 6
326.09329 13.0 13
327.09427 24.0 24
329.01282 8.0 8
329.05063 8.0 8
329.07675 41.0 41
329.08981 26.0 26
329.10245 8.0 8
330.08212 11.0 11
331.09045 10.0 10
331.10745 44.0 44
332.10632 132.0 132
332.129 8.0 8
333.08008 5.0 5
333.10217 32.0 32
333.11597 36.0 36
334.07727 6.0 6
334.11069 19.0 19
335.11334 7.0 7
335.13608 5.0 5
339.09424 8.0 8
343.09464 129.0 129
343.11371 25.0 25
344.10223 29.0 29
344.11234 15.0 15
345.11008 6.0 6
345.12863 10.0 10
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348.10513 35.0 35
349.09851 42.0 42
349.10916 94.0 94
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350.12112 18.0 18
359.07007 5.0 5
361.10025 54.0 54
362.11496 8.0 8
363.07831 5.0 5
366.12408 5.0 5
391.13568 26.0 26
419.13266 6.0 6
421.14032 5.0 5
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438.13284 8.0 8
//