ACCESSION: MSBNK-RIKEN-PR302047
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$SPLASH: splash10-0uxr-2920000000-a5c7e9cdcf7bc57d980a
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  50.01731 149.0 149
  65.03127 78.0 78
  65.04032 108.0 108
  65.04442 74.0 74
  68.99767 257.0 257
  77.04089 213.0 213
  79.05385 145.0 145
  81.03143 203.0 203
  91.01248 88.0 88
  91.05445 135.0 135
  93.03122 78.0 78
  97.02764 182.0 182
  102.04044 68.0 68
  105.03139 68.0 68
  105.54864 61.0 61
  109.03354 95.0 95
  111.04337 91.0 91
  115.0564 230.0 230
  116.05814 57.0 57
  118.04617 155.0 155
  119.00905 243.0 243
  121.03149 125.0 125
  121.06219 57.0 57
  123.04018 57.0 57
  125.01916 152.0 152
  125.65482 64.0 64
  131.04427 57.0 57
  137.02583 68.0 68
  143.02039 71.0 71
  143.04793 203.0 203
  144.61847 95.0 95
  145.02652 84.0 84
  147.04134 142.0 142
  148.04855 128.0 128
  149.30922 61.0 61
  152.00609 57.0 57
  152.99931 91.0 91
  153.01578 1000.0 999
  155.01782 108.0 108
  160.04517 111.0 111
  160.05788 81.0 81
  161.05902 81.0 81
  163.0325 118.0 118
  171.047 152.0 152
  173.03073 68.0 68
  174.03471 81.0 81
  174.09338 81.0 81
  177.04759 159.0 159
  178.02419 74.0 74
  188.03949 91.0 91
  188.049 182.0 182
  189.05531 98.0 98
  190.05652 74.0 74
  203.03371 182.0 182
  203.04585 61.0 61
  203.99838 84.0 84
  206.05193 118.0 118
  216.0266 111.0 111
  217.04915 61.0 61
  218.04991 68.0 68
  219.02182 105.0 105
  219.03641 81.0 81
  220.0349 203.0 203
  228.18167 71.0 71
  239.03621 84.0 84
//