ACCESSION: MSBNK-RIKEN-PR307450
RECORD_TITLE: Wogonin; 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$NAME: Wogonin
CH$COMPOUND_CLASS: 8-O-methylated flavonoids
CH$FORMULA: C₁₆H₁₂O₅
CH$EXACT_MASS: 284.267
CH$SMILES: COC1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3
CH$LINK: INCHIKEY XLTFNNCXVBYBSX-UHFFFAOYSA-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 7.2774
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 283.06119704783

PK$SPLASH: splash10-03xr-0920000000-85483a0a2be2100890ce
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  63.0207 5.0 5
  67.02012 6.0 6
  78.08801 9.0 9
  82.00199 10.0 10
  82.00972 12.0 12
  91.01669 6.0 6
  91.9865 7.0 7
  95.00949 27.0 27
  95.01657 9.0 9
  109.99866 337.0 337
  111.00336 36.0 36
  112.00547 9.0 9
  115.05588 25.0 25
  119.00304 5.0 5
  119.01264 84.0 84
  120.99037 13.0 13
  121.99938 22.0 22
  134.00101 12.0 12
  134.18654 7.0 7
  135.00867 108.0 108
  136.00768 6.0 6
  137.026 5.0 5
  137.99493 138.0 138
  138.99083 6.0 6
  139.05421 87.0 87
  139.06505 13.0 13
  140.06044 24.0 24
  140.06934 5.0 5
  142.04327 11.0 11
  145.02454 5.0 5
  148.97993 5.0 5
  149.99297 12.0 12
  152.06161 5.0 5
  153.03079 5.0 5
  155.04671 5.0 5
  155.05557 5.0 5
  156.04817 6.0 6
  156.05835 5.0 5
  163.00327 1000.0 999
  163.01997 14.0 14
  164.00682 46.0 46
  165.98958 360.0 360
  166.98761 5.0 5
  166.99715 18.0 18
  167.05087 19.0 19
  168.06032 21.0 21
  171.03995 26.0 26
  171.04744 40.0 40
  172.05231 7.0 7
  173.05586 11.0 11
  180.06271 5.0 5
  181.02225 6.0 6
  182.02684 6.0 6
  183.04024 11.0 11
  184.04272 48.0 48
  184.05087 162.0 162
  185.05203 29.0 29
  190.27037 5.0 5
  193.01491 6.0 6
  195.04309 53.0 53
  196.05034 75.0 75
  196.08081 6.0 6
  197.02522 8.0 8
  197.05812 16.0 16
  198.03001 52.0 52
  211.03844 50.0 50
  212.04166 33.0 33
  212.0573 7.0 7
  223.03952 29.0 29
  223.04926 17.0 17
  224.03966 28.0 28
  224.04848 30.0 30
  238.10651 5.0 5
  239.03346 124.0 124
  240.04227 56.0 56
  240.39944 8.0 8
  266.01901 11.0 11
  267.02811 101.0 101
  268.0351 409.0 409
  269.02362 6.0 6
  269.0401 65.0 65
  270.04089 6.0 6
//