ACCESSION: MSBNK-RIKEN-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-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$SPLASH: splash10-0a4i-0464900000-8fedfc2472b06949052c
PK$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
  215.07104 221.0 221
  216.06119 6.0 6
  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
  228.07436 9.0 9
  233.06099 7.0 7
  239.06792 95.0 95
  239.09088 7.0 7
  240.07014 10.0 10
  241.05025 5.0 5
  241.08516 5.0 5
  241.09999 6.0 6
  242.83548 5.0 5
  243.06328 5.0 5
  243.07581 6.0 6
  250.05739 6.0 6
  251.07004 26.0 26
  252.06729 7.0 7
  252.08035 9.0 9
  255.06465 56.0 56
  256.07684 8.0 8
  264.06522 5.0 5
  267.05734 20.0 20
  267.07361 14.0 14
  269.09152 6.0 6
  272.08328 6.0 6
  277.09122 6.0 6
  289.09396 8.0 8
  301.09189 6.0 6
  302.09 7.0 7
  302.10458 6.0 6
  303.10593 8.0 8
  313.08472 7.0 7
  314.08493 6.0 6
  315.10226 10.0 10
  317.11188 5.0 5
  326.09671 5.0 5
  329.07199 10.0 10
  330.09561 5.0 5
  331.0842 14.0 14
  332.10565 35.0 35
  333.09836 7.0 7
  333.1163 9.0 9
  343.09341 33.0 33
  344.1105 9.0 9
  345.10367 12.0 12
  345.11642 14.0 14
  346.10995 8.0 8
  347.09387 21.0 21
  348.08624 9.0 9
  348.10229 23.0 23
  349.07733 13.0 13
  349.10596 129.0 129
  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
  361.10632 54.0 54
  361.1203 29.0 29
  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
//