ACCESSION: MSBNK-RIKEN-PR308126
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$SPLASH: splash10-004i-0900000000-cf6491c2e49685ddfc84
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  57.03094 23.0 23
  58.03673 6.0 6
  63.02135 28.0 28
  64.99833 15.0 15
  77.03931 18.0 18
  81.03547 24.0 24
  83.01201 109.0 109
  93.03368 5.0 5
  95.0132 13.0 13
  96.01648 6.0 6
  96.02411 16.0 16
  97.02255 6.0 6
  97.03236 10.0 10
  105.03226 51.0 51
  105.03887 25.0 25
  106.03805 10.0 10
  107.0128 119.0 119
  107.04574 15.0 15
  108.01454 14.0 14
  108.02041 32.0 32
  109.99734 5.0 5
  111.00311 11.0 11
  117.03098 15.0 15
  118.03392 6.0 6
  119.04644 6.0 6
  121.03203 9.0 9
  123.03691 6.0 6
  124.01434 41.0 41
  125.02304 1000.0 999
  126.02721 38.0 38
  130.04056 22.0 22
  131.04874 104.0 104
  132.04967 20.0 20
  133.02823 69.0 69
  134.03487 32.0 32
  135.00317 5.0 5
  135.04433 58.0 58
  136.01572 6.0 6
  137.02873 12.0 12
  143.05017 5.0 5
  144.05775 5.0 5
  145.06033 8.0 8
  145.07291 15.0 15
  146.03854 7.0 7
  147.00763 6.0 6
  149.02071 10.0 10
  149.05408 9.0 9
  149.06355 33.0 33
  150.05765 11.0 11
  150.06837 5.0 5
  151.00316 193.0 193
  152.01065 153.0 153
  153.01717 56.0 56
  153.03273 5.0 5
  155.04503 6.0 6
  156.05774 11.0 11
  157.0667 49.0 49
  158.03482 11.0 11
  158.04477 5.0 5
  158.06856 11.0 11
  159.0415 33.0 33
  160.0453 5.0 5
  162.03094 29.0 29
  164.03972 5.0 5
  169.05919 12.0 12
  169.06955 13.0 13
  170.03848 6.0 6
  170.06804 12.0 12
  171.03465 12.0 12
  171.04236 5.0 5
  172.03822 5.0 5
  172.05231 31.0 31
  173.05615 79.0 79
  173.0677 12.0 12
  174.06813 6.0 6
  175.03952 10.0 10
  176.01376 5.0 5
  177.05363 268.0 268
  178.05647 11.0 11
  179.05476 6.0 6
  180.05312 5.0 5
  180.06514 5.0 5
  181.07253 5.0 5
  182.0135 5.0 5
  183.0442 5.0 5
  184.05367 5.0 5
  187.07269 14.0 14
  187.08174 6.0 6
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  198.03134 6.0 6
  199.03944 22.0 22
  201.05307 23.0 23
  212.03786 5.0 5
  213.05591 29.0 29
  214.05786 14.0 14
  215.06717 31.0 31
  225.04266 7.0 7
  225.05667 10.0 10
  241.04764 15.0 15
  259.06448 10.0 10
//