MassBank Record: MSBNK-RIKEN-PR310521
ACCESSION: MSBNK-RIKEN-PR310521
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: Annotation level-1
CH$NAME: epsilon-Viniferin
CH$COMPOUND_CLASS: Arylbenzofuran flavonoids
CH$FORMULA: C28H22O6
CH$EXACT_MASS: 454.478
CH$SMILES: OC1=CC=C(C=CC2=CC(O)=CC3=C2C(C(O3)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1
CH$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
CH$LINK: INCHIKEY
FQWLMRXWKZGLFI-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.81
AC$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$FOCUSED_ION: PRECURSOR_M/Z 455.14891
PK$SPLASH: splash10-0a4i-0475900000-c05927349959d06be868
PK$NUM_PEAK: 236
PK$PEAK: m/z int. rel.int.
83.64436 17.0 2
93.06993 27.0 4
95.05424 17.0 2
104.57413 17.0 2
107.03118 18.0 2
107.04946 1204.0 163
107.48828 19.0 3
108.05235 71.0 10
109.0532 18.0 2
111.04293 20.0 3
119.05083 55.0 7
121.02595 34.0 5
121.0304 17.0 2
121.05975 20.0 3
122.06487 24.0 3
123.0446 41.0 6
128.06412 18.0 2
131.05391 21.0 3
133.0202 18.0 2
133.03029 61.0 8
134.03482 21.0 3
137.01811 43.0 6
137.02606 24.0 3
141.06725 38.0 5
145.0674 56.0 8
147.04649 20.0 3
147.07513 19.0 3
147.09007 17.0 2
152.05984 19.0 3
153.73979 20.0 3
155.09035 17.0 2
157.06264 126.0 17
167.08029 20.0 3
168.74129 58.0 8
169.05258 20.0 3
169.06189 37.0 5
169.07082 71.0 10
171.04446 70.0 9
171.07286 20.0 3
177.07164 17.0 2
181.06429 305.0 41
182.07158 20.0 3
183.08232 36.0 5
184.88475 25.0 3
185.07022 19.0 3
186.06161 18.0 2
187.08081 25.0 3
195.07289 17.0 2
197.05586 174.0 23
197.06757 50.0 7
197.08356 18.0 2
199.07477 1185.0 160
200.04277 22.0 3
200.07434 51.0 7
200.08493 38.0 5
208.98837 17.0 2
209.05754 59.0 8
210.0517 20.0 3
211.06987 71.0 10
211.08231 98.0 13
212.05623 25.0 3
213.0565 56.0 8
213.06801 20.0 3
213.18822 18.0 2
214.04143 17.0 2
215.07104 1637.0 221
215.14761 19.0 3
216.06119 43.0 6
216.07777 284.0 38
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221.06294 74.0 10
222.55333 24.0 3
223.07152 84.0 11
223.19931 23.0 3
225.028 17.0 2
225.05502 62.0 8
225.06506 28.0 4
226.07529 18.0 2
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228.07436 64.0 9
233.06099 53.0 7
234.09923 18.0 2
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236.07751 20.0 3
239.06792 701.0 95
239.09088 51.0 7
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241.05025 40.0 5
241.08516 37.0 5
241.09999 44.0 6
242.03957 22.0 3
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245.07063 30.0 4
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250.05739 41.0 6
250.07045 17.0 2
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252.02644 21.0 3
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262.09399 19.0 3
264.06522 37.0 5
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267.05734 145.0 20
267.07361 103.0 14
267.10709 20.0 3
268.07047 17.0 2
269.08316 25.0 3
269.09152 47.0 6
269.92422 18.0 2
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270.09494 28.0 4
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272.08328 48.0 6
273.08633 20.0 3
277.09122 41.0 6
278.30759 23.0 3
287.11591 17.0 2
287.21805 20.0 3
289.09396 60.0 8
290.10202 17.0 2
290.89795 18.0 2
291.09604 19.0 3
292.06992 21.0 3
293.78 21.0 3
297.08075 26.0 4
297.10013 29.0 4
299.10596 18.0 2
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300.07745 17.0 2
301.09189 44.0 6
302.09 49.0 7
302.10458 42.0 6
303.08688 35.0 5
303.10593 59.0 8
304.2822 17.0 2
305.0787 17.0 2
313.08472 51.0 7
314.08493 41.0 6
315.08139 31.0 4
315.10226 73.0 10
316.07745 33.0 4
317.11188 40.0 5
318.04074 22.0 3
319.05615 17.0 2
320.08823 26.0 4
322.7988 33.0 4
325.09155 20.0 3
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325.12012 32.0 4
326.08926 18.0 2
326.09671 40.0 5
329.07199 77.0 10
329.08466 34.0 5
329.10501 17.0 2
330.0563 20.0 3
330.0784 20.0 3
330.09561 37.0 5
331.0842 103.0 14
332.10565 260.0 35
333.09836 53.0 7
333.1163 68.0 9
334.10562 19.0 3
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336.67545 21.0 3
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342.06677 17.0 2
343.05045 18.0 2
343.09341 242.0 33
344.08685 20.0 3
344.1105 64.0 9
345.10367 89.0 12
345.11642 103.0 14
346.09784 21.0 3
346.10995 57.0 8
347.09387 154.0 21
348.0575 17.0 2
348.08624 65.0 9
348.10229 173.0 23
348.96689 22.0 3
349.02802 17.0 2
349.07733 94.0 13
349.10596 954.0 129
349.11993 252.0 34
349.13876 24.0 3
350.06073 17.0 2
350.07233 17.0 2
350.10358 167.0 23
350.11905 60.0 8
351.09927 17.0 2
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360.09799 70.0 9
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361.10632 400.0 54
361.1203 211.0 28
362.10431 97.0 13
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437.12732 70.0 9
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438.17221 19.0 3
454.12122 45.0 6
454.14111 185.0 25
455.03186 18.0 2
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455.14865 7397.0 999
455.20654 35.0 5
//