ACCESSION: MSBNK-RIKEN-PR302042
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 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 4.672667
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 319.0448437

PK$SPLASH: splash10-0uxr-0980000000-4d6d658aaafa7396f4ab
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
  67.01521 11.0 11
  68.99371 10.0 10
  80.03062 17.0 17
  93.04045 26.0 26
  105.03611 20.0 20
  109.02518 45.0 45
  109.03139 48.0 48
  110.0322 13.0 13
  111.00955 150.0 150
  111.01625 35.0 35
  111.0415 41.0 41
  115.05098 18.0 18
  116.05046 13.0 13
  121.03078 12.0 12
  121.06893 20.0 20
  122.03439 11.0 11
  123.03091 10.0 10
  125.01935 29.0 29
  137.00635 18.0 18
  137.0218 42.0 42
  137.02861 59.0 59
  139.03268 14.0 14
  139.04547 10.0 10
  143.04961 9.0 9
  145.06349 10.0 10
  147.01447 20.0 20
  147.04434 15.0 15
  147.05679 19.0 19
  148.31038 17.0 17
  152.01294 16.0 16
  153.00056 59.0 59
  153.01866 1000.0 999
  153.04938 21.0 21
  154.01503 30.0 30
  154.02187 22.0 22
  155.08159 9.0 9
  158.03233 21.0 21
  159.0484 10.0 10
  161.02545 42.0 42
  161.05229 14.0 14
  161.06023 35.0 35
  164.99701 16.0 16
  165.01656 196.0 196
  165.02774 27.0 27
  166.01878 55.0 55
  166.03453 14.0 14
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  171.03622 16.0 16
  171.05602 12.0 12
  172.0519 22.0 22
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  175.03064 17.0 17
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  177.05644 33.0 33
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  186.56149 11.0 11
  187.03665 23.0 23
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  245.0546 79.0 79
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  248.01671 11.0 11
  255.03207 39.0 39
  256.04193 16.0 16
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  264.05307 21.0 21
  272.04089 27.0 27
  272.82626 11.0 11
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  273.05197 111.0 111
  273.09937 18.0 18
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  276.63583 15.0 15
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  319.04178 164.0 164
//