ACCESSION: MSBNK-RIKEN-PR304073
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$SPLASH: splash10-0uy4-0980000000-e64f1fae4ba2b4c0d4ef
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  65.03673 10.0 10
  91.05442 10.0 10
  92.05491 15.0 15
  93.03959 15.0 15
  95.04786 26.0 26
  97.02966 15.0 15
  107.03377 19.0 19
  107.05006 312.0 312
  108.04796 13.0 13
  108.05873 10.0 10
  109.05031 12.0 12
  111.00549 11.0 11
  111.01177 15.0 15
  111.04191 20.0 20
  115.06038 11.0 11
  119.0451 11.0 11
  119.08688 25.0 25
  121.02702 22.0 22
  121.03597 14.0 14
  121.65366 10.0 10
  122.03003 23.0 23
  127.02937 12.0 12
  127.03633 22.0 22
  127.04324 10.0 10
  128.06009 12.0 12
  131.04886 23.0 23
  131.0844 23.0 23
  134.04373 11.0 11
  135.04405 23.0 23
  137.01959 10.0 10
  137.40437 10.0 10
  139.02991 13.0 13
  139.03899 10.0 10
  139.04381 20.0 20
  139.31601 16.0 16
  141.06413 20.0 20
  141.07146 66.0 66
  144.04494 11.0 11
  145.06284 30.0 30
  147.04257 41.0 41
  147.0515 11.0 11
  147.07692 23.0 23
  148.96582 14.0 14
  149.0228 639.0 638
  150.03053 78.0 78
  152.99866 22.0 22
  153.01888 1000.0 999
  154.01137 10.0 10
  154.02263 51.0 51
  155.00882 17.0 17
  155.04712 11.0 11
  156.06406 11.0 11
  163.03551 12.0 12
  163.04424 23.0 23
  166.98564 11.0 11
  167.02316 10.0 10
  167.03349 77.0 77
  169.0619 29.0 29
  169.06807 23.0 23
  172.04997 10.0 10
  173.0612 27.0 27
  181.06276 10.0 10
  183.08333 15.0 15
  187.03131 10.0 10
  187.07193 16.0 16
  187.07941 26.0 26
  188.07442 10.0 10
  189.84731 20.0 20
  189.96991 12.0 12
  191.0545 13.0 13
  193.24998 10.0 10
  195.00636 22.0 22
  195.02832 207.0 207
  195.03896 34.0 34
  196.03917 19.0 19
  197.04555 11.0 11
  197.0547 39.0 39
  200.04813 13.0 13
  201.05858 16.0 16
  215.03712 13.0 13
  215.06969 822.0 821
  216.07394 94.0 94
  217.07913 16.0 16
  225.01506 12.0 12
  225.06088 21.0 21
  242.05829 25.0 25
  242.06764 12.0 12
  242.98204 16.0 16
  243.06607 781.0 780
  244.06033 87.0 87
  244.07574 63.0 63
  244.52534 10.0 10
  245.07072 14.0 14
  245.22179 11.0 11
  248.96399 17.0 17
  271.0614 391.0 391
  271.07724 29.0 29
  271.41476 10.0 10
  272.06223 47.0 47
  272.08087 10.0 10
  273.0683 10.0 10
  289.04526 10.0 10
  289.07214 921.0 920
//