ACCESSION: MSBNK-RIKEN-PR304076
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 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 4.80495
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 289.0706646

PK$SPLASH: splash10-06di-2900000000-ed4f178088106370522e
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  65.03368 70.0 70
  65.0381 300.0 300
  68.99598 104.0 104
  69.03172 93.0 93
  69.03686 78.0 78
  77.03614 115.0 115
  77.04204 189.0 189
  79.02 74.0 74
  79.05631 152.0 152
  83.0098 85.0 85
  91.05647 96.0 96
  93.02684 89.0 89
  93.03286 70.0 70
  97.02818 141.0 141
  107.0162 89.0 89
  107.04924 1000.0 999
  108.0561 63.0 63
  111.04662 107.0 107
  115.05412 759.0 758
  116.05706 93.0 93
  117.0659 70.0 70
  118.03988 111.0 111
  119.04241 63.0 63
  119.04917 63.0 63
  120.05145 63.0 63
  121.02468 548.0 547
  128.06313 96.0 96
  129.03372 89.0 89
  129.07346 78.0 78
  132.04976 63.0 63
  140.0663 167.0 167
  141.06358 100.0 100
  141.07057 237.0 237
  145.06384 152.0 152
  147.04533 174.0 174
  150.02849 170.0 170
  151.05565 111.0 111
  153.02 81.0 81
  154.06824 74.0 74
  155.05727 67.0 67
  158.08368 67.0 67
  168.05934 67.0 67
  170.08224 70.0 70
  173.05214 74.0 74
  180.05496 67.0 67
  181.05978 81.0 81
  184.06854 93.0 93
  186.06244 163.0 163
  197.05983 230.0 230
  213.06163 63.0 63
  225.54762 67.0 67
  226.05569 107.0 107
  242.05359 74.0 74
  242.0611 152.0 152
  289.07953 85.0 85
//