ACCESSION: MSBNK-RIKEN-PR302006
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$SPLASH: splash10-014i-0229000000-3be9d1442cc70f4a012e
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  79.01733 5.0 5
  97.02055 5.0 5
  109.02958 7.0 7
  121.03333 6.0 6
  135.04437 7.0 7
  137.02534 16.0 16
  153.01488 94.0 94
  153.02905 7.0 7
  153.05681 6.0 6
  154.01549 5.0 5
  158.03366 6.0 6
  165.0127 9.0 9
  165.01891 14.0 14
  166.02158 14.0 14
  171.05565 6.0 6
  179.0316 35.0 35
  189.06001 9.0 9
  189.86897 5.0 5
  190.01881 6.0 6
  199.04294 5.0 5
  199.14705 6.0 6
  203.03209 20.0 20
  209.03993 9.0 9
  217.04842 20.0 20
  217.05841 27.0 27
  218.06255 11.0 11
  233.04149 9.0 9
  244.03661 6.0 6
  245.02975 11.0 11
  245.04259 52.0 52
  245.05879 8.0 8
  246.03004 9.0 9
  250.14403 8.0 8
  255.03291 5.0 5
  263.11987 6.0 6
  273.03613 32.0 32
  273.05045 13.0 13
  274.04254 8.0 8
  275.0502 5.0 5
  275.45731 8.0 8
  283.03165 9.0 9
  290.03168 11.0 11
  290.04727 19.0 19
  291.0495 8.0 8
  291.06299 5.0 5
  301.04004 17.0 17
  317.03522 10.0 10
  318.03915 7.0 7
  319.0061 12.0 12
  319.04651 1000.0 999
//