MassBank Record: PR304252

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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: PR304252
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$SPLASH: splash10-0a4i-0464900000-8fedfc2472b06949052c
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  107.04946 163.0 163
  108.05235 10.0 10
  119.05083 7.0 7
  123.0446 6.0 6
  133.03029 8.0 8
  137.01811 6.0 6
  141.06725 5.0 5
  145.0674 8.0 8
  157.06264 17.0 17
  168.74129 8.0 8
  169.06189 5.0 5
  169.07082 10.0 10
  171.04446 9.0 9
  181.06429 41.0 41
  197.05586 24.0 24
  197.06757 7.0 7
  199.07477 160.0 160
  200.07434 7.0 7
  200.08493 5.0 5
  209.05754 8.0 8
  211.06987 10.0 10
  211.08231 13.0 13
  213.0565 8.0 8
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  216.07777 38.0 38
  217.07616 5.0 5
  221.06294 10.0 10
  223.07152 11.0 11
  225.05502 8.0 8
  227.07333 57.0 57
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  239.06792 95.0 95
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  326.09671 5.0 5
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  347.09387 21.0 21
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  349.11993 34.0 34
  350.10358 23.0 23
  350.11905 8.0 8
  360.09799 9.0 9
  361.08417 11.0 11
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  362.10431 13.0 13
  437.12732 9.0 9
  438.14688 14.0 14
  454.12122 6.0 6
  454.14111 25.0 25
  455.09592 13.0 13
  455.14865 1000.0 999
//