ACCESSION: MSBNK-RIKEN-PR304083
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$SPLASH: splash10-0ktb-0920000000-b7fcadac402c7baa6f97
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  67.01955 39.0 39
  79.02288 8.0 8
  79.05441 21.0 21
  81.03088 8.0 8
  83.01761 17.0 17
  91.05442 7.0 7
  93.03313 14.0 14
  96.42149 8.0 8
  97.01387 7.0 7
  97.02454 19.0 19
  103.05903 7.0 7
  105.03836 8.0 8
  107.00969 7.0 7
  107.03787 12.0 12
  107.04877 675.0 674
  108.05402 56.0 56
  109.02688 12.0 12
  111.04119 28.0 28
  111.04688 38.0 38
  115.05448 16.0 16
  116.0552 7.0 7
  117.06184 8.0 8
  119.04885 31.0 31
  119.08387 24.0 24
  119.10562 14.0 14
  120.05546 11.0 11
  121.02258 71.0 71
  121.02818 266.0 266
  122.03092 7.0 7
  123.04018 8.0 8
  127.04095 12.0 12
  128.06474 10.0 10
  129.05533 9.0 9
  129.06978 12.0 12
  130.98508 9.0 9
  131.0488 34.0 34
  131.05693 25.0 25
  133.02563 8.0 8
  133.06828 8.0 8
  134.03313 9.0 9
  135.043 57.0 57
  137.02298 9.0 9
  137.04893 9.0 9
  139.03767 42.0 42
  140.03799 8.0 8
  141.02997 8.0 8
  141.05952 14.0 14
  141.06981 127.0 127
  141.08363 8.0 8
  142.07378 15.0 15
  143.04762 24.0 24
  145.06404 45.0 45
  145.10526 7.0 7
  146.0621 12.0 12
  146.96744 8.0 8
  147.04228 43.0 43
  147.07605 15.0 15
  147.08749 14.0 14
  147.65771 7.0 7
  149.00478 10.0 10
  149.0228 1000.0 999
  150.02696 115.0 115
  150.0394 7.0 7
  151.03365 14.0 14
  152.06526 12.0 12
  153.01895 824.0 823
  153.07495 7.0 7
  154.01846 29.0 29
  155.01779 12.0 12
  155.02797 26.0 26
  155.04315 8.0 8
  157.06487 14.0 14
  158.06441 9.0 9
  159.07016 7.0 7
  159.07881 19.0 19
  166.02103 9.0 9
  166.35121 8.0 8
  167.0303 9.0 9
  167.03513 21.0 21
  168.06563 14.0 14
  169.0385 9.0 9
  169.06097 102.0 102
  169.06915 62.0 62
  170.06708 26.0 26
  170.07539 18.0 18
  171.99016 10.0 10
  173.05556 7.0 7
  174.06886 11.0 11
  175.06534 8.0 8
  185.05496 7.0 7
  185.06348 18.0 18
  186.06984 7.0 7
  187.07399 17.0 17
  188.07918 7.0 7
  195.03494 8.0 8
  196.71001 7.0 7
  197.05783 99.0 99
  197.07083 17.0 17
  198.06093 84.0 84
  198.07846 7.0 7
  199.064 32.0 32
  200.05319 16.0 16
  201.0549 10.0 10
  207.11131 11.0 11
  209.0611 11.0 11
  213.04889 29.0 29
  213.81294 7.0 7
  215.04279 17.0 17
  215.07005 700.0 699
  215.91319 12.0 12
  216.07492 102.0 102
  220.96004 10.0 10
  225.04774 14.0 14
  225.05502 29.0 29
  225.07004 7.0 7
  226.05453 14.0 14
  242.05847 38.0 38
  243.06529 8.0 8
  245.0822 10.0 10
  270.76001 8.0 8
  271.05762 7.0 7
  289.06674 9.0 9
//