ACCESSION: MSBNK-RIKEN-PR308134
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$SPLASH: splash10-004i-0900000000-d87e85541168a7766b0d
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  57.0318 6.0 6
  65.00265 44.0 44
  77.04195 11.0 11
  80.02101 6.0 6
  80.0322 7.0 7
  81.03059 21.0 21
  81.03705 12.0 12
  82.03554 6.0 6
  83.00936 22.0 22
  83.01241 58.0 58
  84.01645 14.0 14
  85.03087 12.0 12
  93.03569 7.0 7
  96.01881 44.0 44
  97.01844 6.0 6
  105.03104 41.0 41
  106.034 11.0 11
  107.01304 150.0 150
  107.04763 43.0 43
  108.01554 23.0 23
  108.02217 12.0 12
  109.03065 6.0 6
  110.03076 8.0 8
  111.00053 8.0 8
  111.00702 6.0 6
  117.03255 8.0 8
  119.04865 18.0 18
  120.94003 6.0 6
  121.36333 6.0 6
  123.00719 6.0 6
  124.01418 82.0 82
  125.02322 1000.0 999
  126.02634 56.0 56
  126.03553 12.0 12
  130.04138 15.0 15
  131.04358 32.0 32
  131.05011 58.0 58
  132.0471 11.0 11
  132.05351 25.0 25
  133.02867 20.0 20
  134.0321 22.0 22
  135.04308 59.0 59
  137.02345 13.0 13
  138.03389 6.0 6
  143.04529 23.0 23
  143.05627 12.0 12
  144.05283 6.0 6
  144.06049 7.0 7
  145.05869 6.0 6
  145.06537 9.0 9
  149.05933 26.0 26
  149.06668 10.0 10
  151.00313 167.0 167
  152.01039 142.0 142
  153.01781 22.0 22
  154.0118 8.0 8
  154.02374 7.0 7
  155.04388 13.0 13
  156.04817 12.0 12
  156.05679 33.0 33
  157.0611 19.0 19
  158.03572 12.0 12
  159.04463 43.0 43
  162.02533 10.0 10
  162.03224 16.0 16
  162.04106 5.0 5
  162.791 6.0 6
  165.01904 8.0 8
  169.06259 22.0 22
  170.07133 6.0 6
  171.04961 9.0 9
  171.08112 6.0 6
  172.04941 18.0 18
  172.05867 15.0 15
  173.05716 33.0 33
  173.06451 28.0 28
  174.06067 11.0 11
  176.00531 13.0 13
  176.01341 10.0 10
  176.04369 7.0 7
  177.01389 7.0 7
  177.0555 341.0 341
  177.07059 7.0 7
  178.05618 58.0 58
  179.05191 6.0 6
  180.00681 8.0 8
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  181.05617 8.0 8
  181.06685 6.0 6
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  184.04695 8.0 8
  184.05644 6.0 6
  186.0675 7.0 7
  187.07318 14.0 14
  195.03661 6.0 6
  196.05124 12.0 12
  197.05615 18.0 18
  198.06212 7.0 7
  199.05043 7.0 7
  200.05881 9.0 9
  201.04944 37.0 37
  201.0605 29.0 29
  203.02835 6.0 6
  211.03262 8.0 8
  213.05263 40.0 40
  213.07094 19.0 19
  214.05043 6.0 6
  214.06044 13.0 13
  215.07262 20.0 20
  216.06825 6.0 6
  219.06987 6.0 6
  225.05849 6.0 6
  226.01604 6.0 6
  241.03879 12.0 12
  241.05362 20.0 20
  259.05432 13.0 13
  269.03403 10.0 10
  269.04562 12.0 12
//