ACCESSION: MSBNK-RIKEN-PR304077
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$SPLASH: splash10-0frg-0980000000-f3bf83165700999dc109
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  77.9645 12.0 12
  82.02856 11.0 11
  93.03705 11.0 11
  107.04967 541.0 540
  108.05204 17.0 17
  111.0114 21.0 21
  111.03967 11.0 11
  117.07082 11.0 11
  118.26278 11.0 11
  119.04607 28.0 28
  119.05355 18.0 18
  121.02105 69.0 69
  121.02764 55.0 55
  121.03749 17.0 17
  121.75304 13.0 13
  122.03308 14.0 14
  127.03795 61.0 61
  131.04634 12.0 12
  135.03986 42.0 42
  135.04875 44.0 44
  139.02744 11.0 11
  139.03468 11.0 11
  141.06927 98.0 98
  142.07625 12.0 12
  144.05206 13.0 13
  145.07059 13.0 13
  146.0359 14.0 14
  147.0489 25.0 25
  147.07599 15.0 15
  147.08145 13.0 13
  149.02347 840.0 839
  150.02603 81.0 81
  150.03174 23.0 23
  151.03232 13.0 13
  152.91156 16.0 16
  153.01709 1000.0 999
  154.02203 69.0 69
  154.97717 13.0 13
  155.01898 13.0 13
  155.03778 25.0 25
  155.04829 14.0 14
  159.08481 23.0 23
  160.07756 13.0 13
  163.04025 28.0 28
  165.01845 13.0 13
  167.03069 81.0 81
  167.04404 30.0 30
  168.03618 19.0 19
  168.06212 30.0 30
  169.06346 27.0 27
  170.06165 13.0 13
  173.05933 44.0 44
  183.02013 11.0 11
  187.06743 30.0 30
  195.02698 140.0 140
  195.04285 15.0 15
  197.06021 108.0 108
  198.05341 14.0 14
  198.06136 11.0 11
  200.05116 18.0 18
  201.04741 13.0 13
  215.06316 142.0 142
  215.07327 550.0 549
  216.04819 33.0 33
  216.0656 33.0 33
  216.07446 76.0 76
  217.07594 24.0 24
  225.05157 24.0 24
  229.04857 14.0 14
  242.06216 49.0 49
  242.98512 11.0 11
  243.0163 12.0 12
  243.0421 13.0 13
  243.06473 989.0 988
  243.53737 15.0 15
  244.03421 13.0 13
  244.06699 216.0 216
  244.09001 13.0 13
  244.37715 20.0 20
  245.06613 29.0 29
  245.08594 15.0 15
  271.0069 21.0 21
  271.05701 435.0 435
  272.0639 146.0 146
  273.05313 17.0 17
  276.78 11.0 11
  289.07166 911.0 910
//