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
//