ACCESSION: MSBNK-RIKEN-PR308130
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$SPLASH: splash10-0a70-0590000000-7aed386a47b87a6d98ee
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  57.03264 14.0 14
  63.02093 13.0 13
  65.00449 9.0 9
  81.03461 13.0 13
  83.01325 25.0 25
  93.03156 10.0 10
  105.03126 12.0 12
  106.00938 6.0 6
  107.00907 14.0 14
  107.01527 11.0 11
  108.01751 10.0 10
  125.02332 677.0 676
  126.02697 47.0 47
  128.0293 6.0 6
  131.04735 45.0 45
  131.05847 6.0 6
  133.02519 10.0 10
  133.03557 12.0 12
  134.03458 9.0 9
  135.03363 10.0 10
  135.04623 25.0 25
  137.02528 7.0 7
  143.05449 10.0 10
  149.06078 13.0 13
  151.00153 92.0 92
  152.00955 127.0 127
  153.01971 9.0 9
  154.04086 5.0 5
  156.05078 5.0 5
  156.05815 10.0 10
  157.05728 5.0 5
  158.03384 14.0 14
  159.03813 9.0 9
  159.04724 10.0 10
  165.01736 9.0 9
  167.02641 5.0 5
  170.07478 9.0 9
  171.0475 9.0 9
  172.0571 5.0 5
  173.05936 42.0 42
  175.04031 15.0 15
  175.07591 9.0 9
  177.05502 101.0 101
  178.05612 9.0 9
  180.004 78.0 78
  187.68362 6.0 6
  199.07562 41.0 41
  201.05299 56.0 56
  203.03307 12.0 12
  215.06802 42.0 42
  215.08797 5.0 5
  216.06834 10.0 10
  216.07726 17.0 17
  224.04718 6.0 6
  241.05457 18.0 18
  243.06462 119.0 119
  244.06221 16.0 16
  244.08124 8.0 8
  259.06039 1000.0 999
  260.06479 159.0 159
  261.0654 6.0 6
  269.0354 18.0 18
  269.05161 18.0 18
  287.0553 926.0 925
//