ACCESSION: MSBNK-RIKEN-PR304079
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$SPLASH: splash10-0uxs-0920000000-2146e515cc06d92bf067
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  65.03586 19.0 19
  67.01778 20.0 20
  67.02374 9.0 9
  67.05685 11.0 11
  68.99763 10.0 10
  69.03214 10.0 10
  77.03986 23.0 23
  79.05528 10.0 10
  81.0318 9.0 9
  83.01716 22.0 22
  83.04762 17.0 17
  87.21542 8.0 8
  88.56013 8.0 8
  89.59584 9.0 9
  91.05053 9.0 9
  93.03777 28.0 28
  95.04787 10.0 10
  97.02796 40.0 40
  97.03254 10.0 10
  105.012 9.0 9
  105.0324 10.0 10
  105.0698 15.0 15
  107.04031 78.0 78
  107.04966 486.0 486
  108.04102 13.0 13
  108.05308 35.0 35
  111.04619 30.0 30
  117.05941 12.0 12
  117.0702 10.0 10
  119.04899 39.0 39
  119.23211 10.0 10
  121.01681 9.0 9
  121.02875 214.0 214
  122.02597 17.0 17
  122.03214 42.0 42
  128.06007 9.0 9
  129.05792 8.0 8
  129.064 13.0 13
  131.04987 33.0 33
  131.05519 19.0 19
  132.0546 10.0 10
  135.01952 11.0 11
  135.04539 39.0 39
  136.04457 17.0 17
  138.47986 20.0 20
  139.03419 39.0 39
  139.04797 9.0 9
  141.06761 98.0 98
  142.07381 10.0 10
  144.05672 19.0 19
  145.02789 10.0 10
  145.06599 16.0 16
  147.02464 12.0 12
  147.03618 10.0 10
  147.04764 35.0 35
  147.06927 24.0 24
  147.08093 53.0 53
  148.04097 17.0 17
  148.08255 11.0 11
  149.00279 9.0 9
  149.02271 693.0 692
  150.00844 12.0 12
  150.02516 81.0 81
  152.05296 8.0 8
  153.01762 1000.0 999
  153.07166 14.0 14
  153.09392 11.0 11
  154.01985 33.0 33
  155.01134 9.0 9
  155.04706 16.0 16
  157.06207 9.0 9
  159.07953 46.0 46
  159.0869 11.0 11
  167.04204 24.0 24
  168.03215 10.0 10
  168.97363 8.0 8
  169.0636 139.0 139
  169.07585 21.0 21
  170.06822 20.0 20
  171.04312 12.0 12
  173.05876 42.0 42
  173.07317 10.0 10
  181.06821 13.0 13
  185.0565 11.0 11
  185.06825 8.0 8
  186.06891 11.0 11
  187.04134 9.0 9
  187.06946 8.0 8
  187.0863 8.0 8
  188.08968 11.0 11
  195.03688 8.0 8
  197.05751 134.0 134
  198.05162 9.0 9
  198.06067 31.0 31
  200.03923 16.0 16
  213.05516 19.0 19
  215.02844 21.0 21
  215.05254 35.0 35
  215.06982 512.0 511
  216.06363 38.0 38
  216.07742 60.0 60
  217.07661 8.0 8
  225.02014 9.0 9
  225.04727 18.0 18
  225.06735 13.0 13
  226.05794 9.0 9
  226.07094 8.0 8
  228.03821 11.0 11
  242.05931 78.0 78
  243.04643 16.0 16
  243.05994 28.0 28
  243.07054 17.0 17
  272.06686 10.0 10
  289.07782 10.0 10
//