ACCESSION: MSBNK-RIKEN-PR304080
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$SPLASH: splash10-0aor-2900000000-3b787b4960a8ed08b10b
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  65.03726 118.0 118
  68.9974 59.0 59
  69.0261 71.0 71
  69.03153 65.0 65
  77.03951 366.0 366
  79.05148 83.0 83
  83.01882 156.0 156
  90.0062 74.0 74
  91.05531 271.0 271
  92.27611 56.0 56
  95.04849 59.0 59
  101.03097 115.0 115
  102.04331 74.0 74
  103.04942 59.0 59
  103.05466 50.0 50
  105.02497 50.0 50
  106.03823 50.0 50
  107.04952 1000.0 999
  107.11963 59.0 59
  108.04331 65.0 65
  108.0537 50.0 50
  112.25441 59.0 59
  115.05493 504.0 503
  115.23972 56.0 56
  116.05147 74.0 74
  116.05811 133.0 133
  116.06698 59.0 59
  117.05885 74.0 74
  117.06585 59.0 59
  119.04258 65.0 65
  119.04946 65.0 65
  121.03076 56.0 56
  126.02961 50.0 50
  127.056 59.0 59
  128.06091 106.0 106
  131.04915 212.0 212
  135.00575 53.0 53
  141.06877 53.0 53
  144.05594 177.0 177
  147.0457 50.0 50
  149.00822 53.0 53
  149.01631 59.0 59
  149.02827 53.0 53
  150.04437 65.0 65
  151.04268 56.0 56
  152.06311 124.0 124
  153.01294 150.0 150
  153.02124 192.0 192
  153.0766 59.0 59
  154.02174 68.0 68
  155.04991 62.0 62
  155.84267 62.0 62
  157.06935 127.0 127
  158.06465 59.0 59
  164.036 65.0 65
  167.4738 91.0 91
  169.05074 50.0 50
  169.06142 127.0 127
  170.07695 77.0 77
  185.06987 53.0 53
  188.04355 53.0 53
  197.05612 50.0 50
  213.0462 71.0 71
  214.04578 62.0 62
  289.06738 74.0 74
//