MassBank Record: MSBNK-RIKEN-PR304260
ACCESSION: MSBNK-RIKEN-PR304260
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: splash10-0a4i-0454900000-afe330636d035c821ab3
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
107.04567 32.0 32
107.05112 115.0 115
108.05245 12.0 12
121.02943 6.0 6
123.04366 22.0 22
133.03209 9.0 9
137.02571 16.0 16
147.0811 6.0 6
153.06786 11.0 11
166.078 7.0 7
169.0657 20.0 20
177.07307 5.0 5
181.06691 20.0 20
185.05695 10.0 10
197.05142 9.0 9
197.06041 34.0 34
198.05841 9.0 9
198.06667 7.0 7
199.07658 141.0 141
200.075 13.0 13
200.08644 5.0 5
209.06555 6.0 6
215.07086 198.0 198
216.06961 14.0 14
216.07906 16.0 16
223.06497 6.0 6
223.08325 10.0 10
225.05721 6.0 6
225.06519 5.0 5
227.07143 71.0 71
228.06567 6.0 6
228.07567 17.0 17
228.09369 7.0 7
229.09143 7.0 7
234.06523 6.0 6
235.07567 6.0 6
239.05753 11.0 11
239.07004 54.0 54
239.08409 6.0 6
240.08304 13.0 13
241.0506 16.0 16
251.06306 10.0 10
251.07532 24.0 24
252.07585 17.0 17
254.04955 5.0 5
255.0614 36.0 36
255.07793 8.0 8
267.06332 9.0 9
268.06113 8.0 8
286.10025 6.0 6
287.10919 7.0 7
289.08282 7.0 7
291.10562 9.0 9
297.09344 8.0 8
300.09976 7.0 7
315.09167 9.0 9
315.11441 10.0 10
329.07938 6.0 6
331.09412 24.0 24
331.10815 8.0 8
332.0899 13.0 13
332.10538 8.0 8
333.11295 13.0 13
333.1279 6.0 6
343.09335 44.0 44
343.11667 9.0 9
344.09912 7.0 7
344.11572 16.0 16
345.09555 5.0 5
345.11093 9.0 9
345.1232 7.0 7
347.09293 10.0 10
349.09515 40.0 40
349.10965 112.0 112
350.09375 9.0 9
350.11069 33.0 33
350.12924 7.0 7
361.09195 22.0 22
361.10907 76.0 76
362.10709 25.0 25
437.12411 13.0 13
437.14105 20.0 20
438.15048 7.0 7
454.13263 20.0 20
454.15454 5.0 5
455.1488 1000.0 999
//