ACCESSION: MSBNK-RIKEN-PR304084
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$SPLASH: splash10-0aor-2900000000-9275c970a8e90a3e39ec
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  65.03756 173.0 173
  67.02038 121.0 121
  69.00549 50.0 50
  69.02811 36.0 36
  77.03885 78.0 78
  79.04735 48.0 48
  79.05465 42.0 42
  90.04453 34.0 34
  91.05686 272.0 272
  92.05952 50.0 50
  93.02905 40.0 40
  93.03472 40.0 40
  94.04709 50.0 50
  94.58782 48.0 48
  95.04775 72.0 72
  97.01508 34.0 34
  97.02828 83.0 83
  97.04948 38.0 38
  103.04971 40.0 40
  106.04018 66.0 66
  107.0483 1000.0 999
  107.05898 105.0 105
  108.04981 83.0 83
  108.05499 60.0 60
  110.03454 60.0 60
  111.01334 44.0 44
  112.97981 40.0 40
  113.04082 52.0 52
  115.05083 159.0 159
  115.05901 165.0 165
  116.05749 82.0 82
  117.06306 93.0 93
  117.07304 70.0 70
  118.0451 36.0 36
  119.04903 145.0 145
  121.02094 38.0 38
  121.02984 256.0 256
  122.03144 40.0 40
  127.05478 72.0 72
  128.06168 80.0 80
  129.07091 129.0 129
  131.07814 107.0 107
  136.04778 34.0 34
  139.02811 48.0 48
  140.06078 44.0 44
  141.0587 105.0 105
  141.07617 213.0 213
  144.05275 38.0 38
  144.05833 36.0 36
  145.0621 42.0 42
  146.06374 50.0 50
  147.04353 40.0 40
  149.01912 111.0 111
  149.02966 127.0 127
  151.01665 76.0 76
  152.05988 99.0 99
  153.01529 252.0 252
  153.02596 99.0 99
  153.17093 36.0 36
  154.02574 70.0 70
  155.04637 38.0 38
  168.05339 272.0 272
  169.06511 78.0 78
  171.03996 66.0 66
  173.06439 44.0 44
  179.05058 44.0 44
  181.06041 38.0 38
  195.02657 38.0 38
  198.06093 36.0 36
  198.07104 42.0 42
  213.0531 42.0 42
//