ACCESSION: MSBNK-RIKEN-PR308141
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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 4.796183
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 287.05611164783

PK$SPLASH: splash10-004i-0900000000-6082780274b24b6c6862
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  57.03206 39.0 39
  63.02375 6.0 6
  65.00256 20.0 20
  80.0246 10.0 10
  81.03403 13.0 13
  83.00854 12.0 12
  83.0139 52.0 52
  93.03078 7.0 7
  93.03735 6.0 6
  94.03802 5.0 5
  96.01968 16.0 16
  104.02686 6.0 6
  105.03636 17.0 17
  106.03819 9.0 9
  106.04607 7.0 7
  107.0123 151.0 151
  107.04869 25.0 25
  108.00896 10.0 10
  109.02888 33.0 33
  111.00551 22.0 22
  117.02767 12.0 12
  117.03479 5.0 5
  121.02917 10.0 10
  124.01654 63.0 63
  125.02305 1000.0 999
  125.44161 5.0 5
  126.0273 80.0 80
  130.03996 38.0 38
  131.04597 38.0 38
  131.05322 40.0 40
  132.04776 14.0 14
  132.05908 11.0 11
  132.79297 5.0 5
  133.02866 43.0 43
  133.03331 22.0 22
  133.0594 8.0 8
  134.03612 58.0 58
  135.0414 45.0 45
  136.01585 19.0 19
  137.01726 9.0 9
  137.02715 9.0 9
  137.45071 7.0 7
  138.02623 10.0 10
  139.05954 5.0 5
  143.04832 15.0 15
  144.05577 5.0 5
  145.06233 10.0 10
  147.00084 6.0 6
  148.0159 11.0 11
  149.05998 29.0 29
  150.06076 11.0 11
  151.0025 131.0 131
  152.00949 75.0 75
  153.01735 14.0 14
  155.04526 25.0 25
  156.05336 25.0 25
  156.05948 20.0 20
  157.05888 5.0 5
  157.06798 15.0 15
  159.03979 24.0 24
  159.04965 7.0 7
  160.05063 6.0 6
  162.02544 16.0 16
  163.02826 6.0 6
  166.0249 6.0 6
  168.05725 5.0 5
  169.06569 25.0 25
  170.07637 8.0 8
  171.04349 5.0 5
  171.04982 11.0 11
  172.04396 21.0 21
  172.05307 17.0 17
  173.05978 87.0 87
  174.0672 9.0 9
  175.03795 20.0 20
  176.00581 10.0 10
  176.01462 5.0 5
  177.0542 337.0 337
  178.05717 26.0 26
  179.05641 6.0 6
  179.16376 6.0 6
  181.07794 5.0 5
  183.04179 9.0 9
  184.05028 6.0 6
  186.06876 7.0 7
  195.04486 9.0 9
  197.05995 15.0 15
  199.03426 6.0 6
  199.04408 14.0 14
  201.04652 15.0 15
  201.06111 14.0 14
  202.05939 9.0 9
  213.05338 28.0 28
  213.06044 10.0 10
  215.07088 19.0 19
  223.09081 7.0 7
  226.18861 6.0 6
  240.03543 11.0 11
  241.04884 17.0 17
  260.06451 9.0 9
//