ACCESSION: MSBNK-RIKEN-PR308143
RECORD_TITLE: Dihydrokaempferol; 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$NAME: Dihydrokaempferol
CH$COMPOUND_CLASS: Flavanonols
CH$FORMULA: C₁₅H₁₂O₆
CH$EXACT_MASS: 288.255
CH$SMILES: OC1C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H
CH$LINK: INCHIKEY PADQINQHPQKXNL-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 4.796183
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 287.05611164783

PK$SPLASH: splash10-05q9-3900000000-d9df8fd08d34a8c9a41e
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  57.03192 126.0 126
  65.00212 699.0 698
  77.04134 126.0 126
  83.01353 580.0 579
  84.0135 308.0 308
  96.02439 140.0 140
  103.0541 126.0 126
  105.03046 657.0 656
  107.04849 161.0 161
  108.05125 189.0 189
  113.10682 126.0 126
  115.05394 126.0 126
  117.03279 175.0 175
  121.02619 140.0 140
  124.01762 140.0 140
  125.02277 1000.0 999
  131.05107 343.0 343
  132.01831 168.0 168
  133.02377 168.0 168
  133.03168 161.0 161
  134.03114 147.0 147
  134.03993 126.0 126
  135.04558 196.0 196
  149.05191 133.0 133
  150.99875 133.0 133
  158.03606 343.0 343
  171.03911 140.0 140
  185.05859 126.0 126
  196.04453 133.0 133
  196.06056 175.0 175
  197.05673 140.0 140
  211.04153 161.0 161
  250.02995 126.0 126
//