MassBank Record: PR304268

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epsilon-Viniferin; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR304268
RECORD_TITLE: epsilon-Viniferin; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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: 454.47800000000000864019966684281826019287109375
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$FOCUSED_ION: PRECURSOR_M/Z 455.1489149
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0354900000-c837cc991902b4532c3e
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  107.04919 128.0 128
  108.05018 8.0 8
  123.04334 8.0 8
  133.02585 30.0 30
  137.0218 14.0 14
  141.06706 6.0 6
  153.06927 7.0 7
  169.0636 15.0 15
  171.07738 6.0 6
  181.06042 14.0 14
  182.06367 5.0 5
  187.07884 9.0 9
  197.06165 18.0 18
  198.06041 10.0 10
  199.07596 101.0 101
  200.07251 7.0 7
  209.06714 5.0 5
  211.07112 11.0 11
  212.07504 5.0 5
  213.05579 5.0 5
  215.05139 8.0 8
  215.07043 189.0 189
  216.07436 33.0 33
  226.0596 8.0 8
  227.06859 45.0 45
  228.07384 6.0 6
  228.08121 7.0 7
  239.07228 87.0 87
  240.07483 22.0 22
  241.04762 19.0 19
  243.06645 5.0 5
  247.07153 5.0 5
  251.05653 7.0 7
  251.07207 57.0 57
  252.07843 8.0 8
  253.05396 6.0 6
  255.06158 51.0 51
  267.06619 12.0 12
  285.1026 5.0 5
  297.08844 8.0 8
  313.07529 6.0 6
  319.1037 5.0 5
  320.10571 6.0 6
  329.08713 7.0 7
  331.09451 25.0 25
  332.09842 30.0 30
  334.08829 5.0 5
  343.0929 46.0 46
  344.08765 10.0 10
  345.10614 26.0 26
  345.12289 14.0 14
  347.09354 24.0 24
  348.10434 11.0 11
  349.10355 154.0 154
  350.10217 28.0 28
  350.11707 26.0 26
  361.10526 90.0 90
  362.10135 7.0 7
  362.1163 8.0 8
  437.12955 13.0 13
  437.14392 19.0 19
  438.13663 10.0 10
  454.13678 10.0 10
  454.15427 7.0 7
  455.14633 1000.0 999
//