ACCESSION: MSBNK-RIKEN-PR307446
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$SPLASH: splash10-03xr-0930000000-a45259c0956256dd31af
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  51.02183 5.0 5
  66.01285 10.0 10
  81.03279 5.0 5
  82.00624 27.0 27
  93.00462 7.0 7
  94.00723 12.0 12
  95.01001 46.0 46
  109.036 5.0 5
  109.99886 534.0 533
  111.00184 17.0 17
  111.00768 6.0 6
  115.05152 25.0 25
  116.06071 6.0 6
  119.01321 86.0 86
  120.99174 11.0 11
  121.99799 19.0 19
  130.0403 6.0 6
  135.00806 89.0 89
  136.98579 14.0 14
  137.99176 83.0 83
  137.99916 33.0 33
  138.03296 8.0 8
  139.03958 6.0 6
  139.04906 51.0 51
  139.05518 92.0 92
  140.05684 39.0 39
  140.0699 6.0 6
  140.49632 6.0 6
  148.98547 13.0 13
  149.98842 11.0 11
  156.05463 12.0 12
  157.06029 12.0 12
  163.00189 1000.0 999
  164.00371 55.0 55
  164.85059 7.0 7
  165.00887 10.0 10
  165.989 283.0 283
  166.99066 16.0 16
  166.99786 12.0 12
  167.04884 45.0 45
  167.05908 7.0 7
  168.00027 5.0 5
  168.05707 17.0 17
  169.0219 10.0 10
  170.02975 6.0 6
  171.03905 38.0 38
  172.03647 6.0 6
  172.05356 45.0 45
  173.27126 5.0 5
  176.9861 7.0 7
  178.03886 15.0 15
  180.05014 7.0 7
  180.06409 5.0 5
  182.03075 24.0 24
  183.03807 7.0 7
  184.05064 150.0 150
  184.05803 55.0 55
  185.05653 45.0 45
  191.00049 24.0 24
  192.00034 6.0 6
  195.0425 81.0 81
  196.04498 34.0 34
  196.0531 50.0 50
  196.06017 20.0 20
  197.04691 19.0 19
  197.0596 8.0 8
  198.03035 82.0 82
  198.04756 5.0 5
  200.05289 6.0 6
  202.84401 5.0 5
  210.03191 5.0 5
  211.03148 41.0 41
  211.04128 133.0 133
  212.04427 102.0 102
  213.03929 6.0 6
  213.05122 5.0 5
  223.03116 17.0 17
  223.04213 29.0 29
  224.04207 22.0 22
  224.05472 23.0 23
  225.04874 12.0 12
  230.32513 7.0 7
  239.03242 141.0 141
  239.09605 5.0 5
  240.03091 16.0 16
  240.04433 27.0 27
  250.0264 12.0 12
  266.00708 7.0 7
  267.02606 93.0 93
  268.03638 490.0 490
  269.03717 78.0 78
  269.05286 14.0 14
//