ACCESSION: MSBNK-RIKEN-PR302070
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$SPLASH: splash10-0uy0-2910000000-1c56f648b15323dd1929
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  68.9957 358.0 358
  77.03973 97.0 97
  77.61974 56.0 56
  78.03526 64.0 64
  79.02683 47.0 47
  79.03962 125.0 125
  80.0194 69.0 69
  80.94653 47.0 47
  81.03413 464.0 464
  83.01598 128.0 128
  89.03686 106.0 106
  91.05424 108.0 108
  95.01005 78.0 78
  97.02721 228.0 228
  101.04183 78.0 78
  102.04095 50.0 50
  103.05886 89.0 89
  104.0545 64.0 64
  105.03228 56.0 56
  105.0672 61.0 61
  107.04227 136.0 136
  109.02641 386.0 386
  115.05173 161.0 161
  115.059 186.0 186
  116.06586 83.0 83
  119.00323 119.0 119
  119.04633 94.0 94
  119.05254 133.0 133
  120.05737 53.0 53
  121.02756 144.0 144
  121.05847 56.0 56
  123.32594 53.0 53
  124.00636 56.0 56
  125.02245 156.0 156
  126.02459 78.0 78
  126.26855 69.0 69
  127.04183 86.0 86
  131.02023 64.0 64
  133.03334 97.0 97
  133.05917 78.0 78
  133.06502 83.0 83
  137.02283 581.0 580
  138.02029 92.0 92
  139.03436 58.0 58
  146.04584 47.0 47
  148.05136 122.0 122
  151.03436 89.0 89
  152.0182 122.0 122
  153.01534 1000.0 999
  154.02873 114.0 114
  159.04301 53.0 53
  161.065 108.0 108
  163.04196 58.0 58
  171.04361 136.0 136
  171.05307 133.0 133
  172.05696 131.0 131
  175.04657 100.0 100
  177.0504 69.0 69
  179.02148 81.0 81
  179.03171 58.0 58
  179.03786 47.0 47
  179.26048 50.0 50
  187.01482 64.0 64
  187.0352 106.0 106
  199.0379 72.0 72
  199.04538 58.0 58
  200.05481 50.0 50
  201.86807 83.0 83
  202.02119 61.0 61
  203.03276 56.0 56
  215.02199 106.0 106
  217.03954 72.0 72
  217.04785 58.0 58
  218.0502 125.0 125
  229.0457 72.0 72
  230.01443 89.0 89
  233.04091 61.0 61
  245.03654 122.0 122
//