ACCESSION: MSBNK-RIKEN-PR305626
RECORD_TITLE: Myricetin; 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$NAME: Myricetin
CH$COMPOUND_CLASS: Flavonols
CH$FORMULA: C₁₅H₁₀O₈
CH$EXACT_MASS: 318.237
CH$SMILES: OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1
CH$IUPAC: InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
CH$LINK: INCHIKEY IKMDFBPHZNJCSN-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 4.661467
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 317.03029084783

PK$SPLASH: splash10-0k9i-0910000000-c636106cb9e9ffb3cf74
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  63.02149 28.0 28
  63.02974 20.0 20
  65.00005 26.0 26
  66.00793 34.0 34
  81.03169 71.0 71
  83.01134 89.0 89
  107.0114 350.0 350
  108.01408 69.0 69
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  110.02905 34.0 34
  110.03482 21.0 21
  119.00995 20.0 20
  119.01481 35.0 35
  119.05087 52.0 52
  125.02428 151.0 151
  126.02824 18.0 18
  126.13724 24.0 24
  129.0665 22.0 22
  131.04265 32.0 32
  132.05318 41.0 41
  135.00406 38.0 38
  135.03101 20.0 20
  136.00613 21.0 21
  136.02333 33.0 33
  136.04588 27.0 27
  137.02345 1000.0 999
  138.03368 20.0 20
  139.03255 21.0 21
  143.04564 25.0 25
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  147.03889 24.0 24
  148.01598 20.0 20
  149.02039 61.0 61
  150.021 102.0 102
  151.00272 722.0 721
  152.00673 81.0 81
  153.01279 22.0 22
  155.0127 24.0 24
  158.03535 18.0 18
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  163.00368 37.0 37
  165.01776 50.0 50
  169.02055 29.0 29
  170.03348 21.0 21
  170.0421 18.0 18
  171.04065 24.0 24
  174.03017 41.0 41
  176.03621 20.0 20
  178.01422 18.0 18
  178.99948 111.0 111
  179.02846 39.0 39
  179.99748 47.0 47
  181.00467 20.0 20
  185.01707 25.0 25
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  190.01497 24.0 24
  191.03024 67.0 67
  192.00978 20.0 20
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  216.02364 20.0 20
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  287.0108 28.0 28
  287.02625 18.0 18
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  311.2973 19.0 19
//