ACCESSION: MSBNK-RIKEN-PR310461
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: Annotation level-1

CH$NAME: Dihydrokaempferol
CH$COMPOUND_CLASS: Flavonol O-glycosides
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 4.8
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 289.07066

PK$SPLASH: splash10-0uy4-0980000000-ebb969f3bd1412f9020e
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  65.03673 17.0 9
  91.05442 17.0 9
  92.05491 27.0 15
  93.03959 26.0 15
  95.04786 46.0 26
  97.02966 26.0 15
  107.03377 34.0 19
  107.05006 558.0 312
  108.04796 24.0 13
  108.05873 17.0 9
  109.05031 22.0 12
  111.00549 20.0 11
  111.01177 27.0 15
  111.04191 36.0 20
  115.06038 19.0 11
  119.0451 20.0 11
  119.08688 44.0 25
  121.02702 39.0 22
  121.03597 25.0 14
  121.65366 17.0 9
  122.03003 41.0 23
  127.02937 21.0 12
  127.03633 39.0 22
  127.04324 17.0 9
  128.06009 21.0 12
  131.04886 42.0 23
  131.0844 41.0 23
  134.04373 20.0 11
  135.04405 41.0 23
  137.01959 18.0 10
  137.40437 18.0 10
  139.02991 24.0 13
  139.03899 18.0 10
  139.04381 36.0 20
  139.31601 28.0 16
  141.06413 36.0 20
  141.07146 118.0 66
  144.04494 20.0 11
  145.06284 53.0 30
  147.04257 74.0 41
  147.0515 20.0 11
  147.07692 41.0 23
  148.96582 25.0 14
  149.0228 1142.0 638
  150.03053 140.0 78
  152.99866 39.0 22
  153.01888 1788.0 999
  154.01137 18.0 10
  154.02263 92.0 51
  155.00882 30.0 17
  155.04712 20.0 11
  156.06406 20.0 11
  163.03551 21.0 12
  163.04424 41.0 23
  166.98564 20.0 11
  167.02316 17.0 9
  167.03349 138.0 77
  169.0619 51.0 28
  169.06807 42.0 23
  172.04997 17.0 9
  173.0612 48.0 27
  181.06276 17.0 9
  183.08333 27.0 15
  187.03131 17.0 9
  187.07193 29.0 16
  187.07941 47.0 26
  188.07442 18.0 10
  189.84731 36.0 20
  189.96991 22.0 12
  191.0545 24.0 13
  193.24998 17.0 9
  195.00636 40.0 22
  195.02832 370.0 207
  195.03896 61.0 34
  196.03917 34.0 19
  197.04555 19.0 11
  197.0547 69.0 39
  200.04813 23.0 13
  201.05858 28.0 16
  215.03712 24.0 13
  215.06969 1469.0 821
  216.07394 168.0 94
  217.07913 28.0 16
  225.01506 22.0 12
  225.06088 37.0 21
  242.05829 44.0 25
  242.06764 21.0 12
  242.98204 28.0 16
  243.06607 1397.0 781
  244.06033 155.0 87
  244.07574 113.0 63
  244.52534 17.0 9
  245.07072 25.0 14
  245.22179 20.0 11
  248.96399 30.0 17
  271.0614 699.0 391
  271.07724 52.0 29
  271.41476 18.0 10
  272.06223 84.0 47
  272.08087 18.0 10
  273.0683 17.0 9
  289.04526 18.0 10
  289.07214 1647.0 920
//