ACCESSION: MSBNK-RIKEN-PR303583
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$SPLASH: splash10-00di-0190000000-829aa81714e985c45b6e
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  105.03542 8.0 8
  116.06024 9.0 9
  131.04785 8.0 8
  140.0098 14.0 14
  144.0576 21.0 21
  151.05055 7.0 7
  151.05815 7.0 7
  155.04736 7.0 7
  168.00594 31.0 31
  168.05927 26.0 26
  171.04562 12.0 12
  172.05319 6.0 6
  173.0596 6.0 6
  179.04843 63.0 63
  180.0533 7.0 7
  186.06615 8.0 8
  196.05186 11.0 11
  197.05408 6.0 6
  199.04068 13.0 13
  200.04062 11.0 11
  200.05002 5.0 5
  213.05254 17.0 17
  224.03912 7.0 7
  224.05049 16.0 16
  225.04921 5.0 5
  241.05075 35.0 35
  242.05658 55.0 55
  252.04027 91.0 91
  253.03967 9.0 9
  269.04364 54.0 54
  270.05206 1000.0 999
  271.05573 185.0 185
  272.05017 11.0 11
  272.06 18.0 18
  285.0733 24.0 24
//