ACCESSION: MSBNK-RIKEN-PR307454
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$SPLASH: splash10-03xr-0930000000-309b03de6738dbe6c8fb
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  65.00201 8.0 8
  82.00361 41.0 41
  94.00457 23.0 23
  95.01056 34.0 34
  106.00426 8.0 8
  107.00881 6.0 6
  109.99942 456.0 456
  111.00857 11.0 11
  115.05131 14.0 14
  115.05894 15.0 15
  119.01192 95.0 95
  120.01715 16.0 16
  120.99066 12.0 12
  122.00049 37.0 37
  135.00729 106.0 106
  136.01096 6.0 6
  137.99467 118.0 118
  139.05406 108.0 108
  140.0575 7.0 7
  141.03194 6.0 6
  141.04083 7.0 7
  141.06253 6.0 6
  143.04883 6.0 6
  148.98782 9.0 9
  153.03377 9.0 9
  155.04855 9.0 9
  156.06042 7.0 7
  163.00291 1000.0 999
  164.00412 74.0 74
  164.01695 8.0 8
  165.99014 385.0 385
  166.9912 23.0 23
  167.04855 22.0 22
  167.05573 10.0 10
  168.05336 10.0 10
  169.02246 6.0 6
  170.03172 7.0 7
  171.04471 80.0 80
  172.04845 25.0 25
  178.03719 7.0 7
  182.03964 11.0 11
  183.03918 19.0 19
  183.04547 9.0 9
  184.04129 23.0 23
  184.05128 110.0 110
  184.05794 42.0 42
  185.05911 20.0 20
  190.99574 17.0 17
  195.04546 57.0 57
  196.05186 77.0 77
  197.05322 15.0 15
  198.03244 74.0 74
  199.03732 6.0 6
  211.04044 96.0 96
  212.04449 62.0 62
  223.02676 7.0 7
  223.03995 38.0 38
  224.04681 49.0 49
  239.0338 162.0 162
  240.04094 48.0 48
  240.05075 11.0 11
  241.03658 12.0 12
  267.03162 95.0 95
  268.0365 454.0 454
  269.02539 8.0 8
  269.04352 46.0 46
  270.03436 9.0 9
//