ACCESSION: MSBNK-RIKEN-PR308137
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$SPLASH: splash10-0a70-0590000000-144439d7284f839bf980
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  57.03141 9.0 9
  57.03631 7.0 7
  65.00038 11.0 11
  65.03538 5.0 5
  81.03272 5.0 5
  83.01151 16.0 16
  107.01114 28.0 28
  107.01547 16.0 16
  108.99525 5.0 5
  124.01559 18.0 18
  125.02312 596.0 595
  126.02023 9.0 9
  126.02869 31.0 31
  127.02648 7.0 7
  131.05031 20.0 20
  133.02551 14.0 14
  133.03351 12.0 12
  134.02942 21.0 21
  135.04578 9.0 9
  136.01884 8.0 8
  145.06638 12.0 12
  151.0024 85.0 85
  152.00813 90.0 90
  153.01469 31.0 31
  156.05792 19.0 19
  157.06505 8.0 8
  158.03429 5.0 5
  159.04362 8.0 8
  172.05162 14.0 14
  172.06053 7.0 7
  173.05452 14.0 14
  173.06265 28.0 28
  175.0735 6.0 6
  177.05534 114.0 114
  178.05585 23.0 23
  180.00659 57.0 57
  181.01378 6.0 6
  199.07321 25.0 25
  199.08377 14.0 14
  201.05588 61.0 61
  202.05315 9.0 9
  203.03551 13.0 13
  213.05898 7.0 7
  214.06488 5.0 5
  215.06752 27.0 27
  215.07591 19.0 19
  216.07228 12.0 12
  219.06276 31.0 31
  242.05206 8.0 8
  243.06525 131.0 131
  244.07018 12.0 12
  245.05196 7.0 7
  259.06009 1000.0 999
  260.06036 72.0 72
  260.06812 35.0 35
  261.06644 8.0 8
  269.02988 10.0 10
  269.04715 11.0 11
  287.05615 869.0 868
//