ACCESSION: MSBNK-RIKEN-PR304081
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$SPLASH: splash10-0uy4-0970000000-cd682e58da2553f2cef9
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  75.85561 12.0 12
  77.04194 10.0 10
  79.02325 15.0 15
  91.05413 22.0 22
  107.0349 21.0 21
  107.04886 416.0 416
  108.05487 9.0 9
  108.05998 19.0 19
  108.12989 11.0 11
  116.05852 10.0 10
  117.06876 12.0 12
  119.04823 52.0 52
  120.96477 10.0 10
  121.02907 105.0 105
  121.08913 11.0 11
  122.02881 24.0 24
  123.04591 15.0 15
  124.05503 14.0 14
  127.0507 13.0 13
  128.0567 11.0 11
  128.06548 10.0 10
  131.04057 10.0 10
  134.03325 10.0 10
  135.04378 52.0 52
  139.03549 10.0 10
  141.06973 57.0 57
  141.07759 38.0 38
  141.81398 11.0 11
  146.02687 10.0 10
  147.07344 21.0 21
  148.71404 11.0 11
  149.02396 536.0 535
  149.03334 49.0 49
  150.02428 90.0 90
  151.02882 16.0 16
  151.0372 11.0 11
  151.09599 13.0 13
  152.06303 26.0 26
  152.99144 11.0 11
  152.99757 47.0 47
  153.01735 1000.0 999
  153.53362 11.0 11
  154.01663 42.0 42
  154.02475 37.0 37
  155.02299 10.0 10
  157.06683 11.0 11
  160.08704 19.0 19
  162.17645 10.0 10
  163.03629 18.0 18
  167.03244 66.0 66
  168.05186 14.0 14
  168.69504 13.0 13
  169.06288 25.0 25
  169.07758 19.0 19
  170.06137 18.0 18
  170.07176 10.0 10
  173.01266 10.0 10
  173.05963 30.0 30
  175.92876 11.0 11
  187.06779 10.0 10
  187.07579 25.0 25
  188.60313 11.0 11
  195.00278 12.0 12
  195.02652 148.0 148
  195.03951 46.0 46
  196.02501 12.0 12
  197.00017 10.0 10
  197.03479 10.0 10
  197.05621 42.0 42
  198.07045 11.0 11
  200.03929 14.0 14
  213.06255 15.0 15
  215.04851 50.0 50
  215.07054 602.0 601
  216.07689 68.0 68
  217.07498 20.0 20
  225.0519 21.0 21
  226.05411 11.0 11
  241.0513 14.0 14
  242.0551 13.0 13
  242.07932 14.0 14
  243.04004 14.0 14
  243.06039 440.0 440
  243.06889 351.0 351
  244.05763 41.0 41
  244.06998 70.0 70
  245.0793 13.0 13
  246.07639 11.0 11
  248.98055 12.0 12
  253.0591 15.0 15
  254.19847 14.0 14
  271.03394 13.0 13
  271.05716 242.0 242
  271.06885 53.0 53
  272.06177 29.0 29
  273.04855 11.0 11
  288.95599 11.0 11
  289.06824 705.0 704
//