ACCESSION: MSBNK-RIKEN-PR305957
RECORD_TITLE: isosakuranetin; 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$NAME: isosakuranetin
CH$COMPOUND_CLASS: 4'-O-methylated flavonoids
CH$FORMULA: C₁₆H₁₄O₅
CH$EXACT_MASS: 286.283
CH$SMILES: COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1
CH$IUPAC: InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3
CH$LINK: INCHIKEY HMUJXQRRKBLVOO-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 7.453033
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 285.07684714783

PK$SPLASH: splash10-000i-0590000000-8c7a00d00a21de91dbfe
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  65.00188 10.0 10
  83.01249 10.0 10
  107.01089 37.0 37
  108.01913 55.0 55
  136.01398 110.0 110
  137.01988 11.0 11
  151.00212 73.0 73
  159.04335 17.0 17
  160.04593 7.0 7
  164.0098 258.0 258
  165.01172 24.0 24
  175.07162 27.0 27
  177.01744 6.0 6
  184.04454 5.0 5
  184.05219 5.0 5
  186.02841 14.0 14
  186.03508 5.0 5
  187.03604 7.0 7
  198.06926 18.0 18
  199.03601 7.0 7
  199.0766 19.0 19
  200.04875 14.0 14
  201.05673 8.0 8
  215.07185 9.0 9
  217.08157 9.0 9
  226.06326 8.0 8
  227.03331 9.0 9
  228.03758 9.0 9
  228.04688 6.0 6
  241.0883 13.0 13
  243.06342 80.0 80
  244.07437 7.0 7
  269.04681 5.0 5
  270.05264 51.0 51
  271.05884 7.0 7
  285.07486 1000.0 999
  285.12231 16.0 16
//