ACCESSION: MSBNK-RIKEN-PR302288
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$SMILES: COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
CH$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/t14-/m0/s1
CH$LINK: INCHIKEY HMUJXQRRKBLVOO-AWEZNQCLSA-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 7.44105
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 287.0914

PK$SPLASH: splash10-0udi-0900000000-0927990acfe28b4deb27
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  67.01849 6.0 6
  69.03493 8.0 8
  79.04491 6.0 6
  79.05072 7.0 7
  79.05655 9.0 9
  91.05618 6.0 6
  97.02818 11.0 11
  103.05476 21.0 21
  105.07134 16.0 16
  106.07268 5.0 5
  109.06673 6.0 6
  118.04128 52.0 52
  119.04061 5.0 5
  121.06509 21.0 21
  123.04945 6.0 6
  133.06406 285.0 285
  134.06657 23.0 23
  135.0806 11.0 11
  137.06065 21.0 21
  152.98322 6.0 6
  153.01744 1000.0 999
  154.02068 95.0 95
  155.01579 5.0 5
  155.0247 17.0 17
  161.04037 7.0 7
  161.05431 123.0 123
  161.06172 142.0 142
  162.06465 25.0 25
  226.06685 5.0 5
  253.05499 5.0 5
  287.08447 7.0 7
//