ACCESSION: MSBNK-RIKEN-PR302024
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$SPLASH: splash10-0fk9-2910000000-3f7e7a7325ed237370dd
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  55.0144 246.0 246
  56.01657 52.0 52
  65.03531 62.0 62
  67.01188 77.0 77
  68.99461 92.0 92
  69.00073 52.0 52
  77.03871 357.0 357
  79.02059 145.0 145
  80.02146 62.0 62
  80.96895 62.0 62
  91.05476 234.0 234
  92.02345 58.0 58
  92.04796 80.0 80
  93.03353 71.0 71
  95.01522 62.0 62
  96.01321 86.0 86
  97.02037 74.0 74
  103.05299 163.0 163
  106.07713 89.0 89
  109.02736 203.0 203
  112.01004 83.0 83
  115.05434 249.0 249
  116.05399 108.0 108
  119.00631 65.0 65
  121.02607 338.0 338
  123.04224 228.0 228
  124.01571 71.0 71
  124.05454 71.0 71
  126.03159 62.0 62
  127.06033 92.0 92
  131.04861 182.0 182
  133.06412 108.0 108
  133.16142 89.0 89
  134.03629 86.0 86
  136.01933 83.0 83
  137.02341 185.0 185
  137.06288 74.0 74
  147.03197 62.0 62
  149.06345 102.0 102
  152.01305 163.0 163
  152.9958 77.0 77
  153.00717 138.0 138
  153.01907 1000.0 999
  154.03996 62.0 62
  155.05215 126.0 126
  160.05019 62.0 62
  161.02635 68.0 68
  161.05312 65.0 65
  171.03644 98.0 98
  171.04622 471.0 471
  172.19968 117.0 117
  175.01642 92.0 92
  177.0463 92.0 92
  179.02948 55.0 55
  188.03627 83.0 83
  190.0612 95.0 95
  200.05177 55.0 55
  203.03781 77.0 77
  203.30347 52.0 52
  204.04501 71.0 71
  216.03661 74.0 74
  217.04454 65.0 65
  217.05728 71.0 71
  219.04115 92.0 92
  227.03404 129.0 129
  245.03671 92.0 92
  255.02176 52.0 52
  256.04086 77.0 77
  319.02567 71.0 71
  319.04138 83.0 83
//