ACCESSION: MSBNK-RIKEN-PR303588
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 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 7.2724
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 285.0757499

PK$SPLASH: splash10-0udr-0900000000-177e3a9b4d89dd03ba5a
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  56.92143 36.0 36
  68.99686 37.0 37
  70.00038 41.0 41
  70.00544 49.0 49
  71.01402 39.0 39
  77.04059 88.0 88
  80.02154 36.0 36
  84.02055 73.0 73
  85.02186 30.0 30
  92.99844 39.0 39
  94.01258 36.0 36
  101.02757 30.0 30
  102.04257 36.0 36
  103.04737 52.0 52
  103.05549 103.0 103
  104.06344 78.0 78
  105.03308 83.0 83
  111.00764 76.0 76
  112.01707 294.0 294
  112.06084 36.0 36
  115.0539 168.0 168
  116.05666 112.0 112
  116.06387 86.0 86
  125.03549 29.0 29
  126.04669 32.0 32
  127.04816 30.0 30
  127.05612 144.0 144
  128.14851 42.0 42
  129.02888 41.0 41
  129.05611 27.0 27
  129.06296 85.0 85
  131.03897 29.0 29
  131.04604 29.0 29
  131.05548 100.0 100
  132.05356 30.0 30
  135.89925 32.0 32
  138.99713 127.0 127
  139.05305 279.0 279
  139.05936 149.0 149
  140.00299 66.0 66
  140.01187 37.0 37
  140.06422 108.0 108
  140.07272 30.0 30
  141.05225 37.0 37
  141.07179 34.0 34
  142.07956 36.0 36
  144.05231 36.0 36
  145.06094 32.0 32
  148.16435 49.0 49
  150.04097 88.0 88
  151.05627 1000.0 999
  152.05084 105.0 105
  152.06651 29.0 29
  153.0303 42.0 42
  154.09444 29.0 29
  155.03642 30.0 30
  155.04779 36.0 36
  155.05489 34.0 34
  155.79854 29.0 29
  156.04758 44.0 44
  157.05644 56.0 56
  157.06429 51.0 51
  166.99274 51.0 51
  167.05188 34.0 34
  168.01024 36.0 36
  168.05734 80.0 80
  171.04401 156.0 156
  172.05003 37.0 37
  179.04414 100.0 100
  179.05389 69.0 69
  181.06268 61.0 61
  186.06972 29.0 29
  196.04988 44.0 44
  219.17473 29.0 29
  223.04222 46.0 46
  269.04419 39.0 39
  285.07642 30.0 30
//