ACCESSION: MSBNK-RIKEN-PR306832
RECORD_TITLE: Myricetin-3-O-xyloside; 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$NAME: Myricetin-3-O-xyloside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₀H₁₈O₁₂
CH$EXACT_MASS: 450.352
CH$SMILES: OC1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O
CH$IUPAC: InChI=1S/C20H18O12/c21-7-3-8(22)13-12(4-7)31-18(6-1-9(23)14(26)10(24)2-6)19(16(13)28)32-20-17(29)15(27)11(25)5-30-20/h1-4,11,15,17,20-27,29H,5H2
CH$LINK: INCHIKEY SBEOEJNITMVWLK-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.868267
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 449.07254954783

PK$SPLASH: splash10-014j-0059400000-696b5a2cf6a8fdc8d8b5
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  107.0107 9.0 9
  123.01321 6.0 6
  124.00989 9.0 9
  133.02744 6.0 6
  137.02499 7.0 7
  148.01553 8.0 8
  151.00119 13.0 13
  152.00185 12.0 12
  152.01543 17.0 17
  162.99786 5.0 5
  166.01353 5.0 5
  178.99736 30.0 30
  179.99942 10.0 10
  187.03224 5.0 5
  188.03674 8.0 8
  190.03374 5.0 5
  191.03619 6.0 6
  211.03609 7.0 7
  214.01999 12.0 12
  214.02917 25.0 25
  219.03122 5.0 5
  232.04364 10.0 10
  232.09053 6.0 6
  233.04262 12.0 12
  234.03976 7.0 7
  241.68898 6.0 6
  242.00929 6.0 6
  242.02594 18.0 18
  243.02827 24.0 24
  243.04964 6.0 6
  244.02632 12.0 12
  254.71739 6.0 6
  259.00909 9.0 9
  259.02032 16.0 16
  259.03119 28.0 28
  261.03815 10.0 10
  270.01953 45.0 45
  270.03156 10.0 10
  271.02545 285.0 285
  272.02963 32.0 32
  287.01398 79.0 79
  287.02356 98.0 98
  288.01529 13.0 13
  288.02887 49.0 49
  299.01837 7.0 7
  302.03128 5.0 5
  313.0408 6.0 6
  315.01611 9.0 9
  315.03897 6.0 6
  315.9808 8.0 8
  316.02191 1000.0 999
  317.02551 309.0 309
  317.03671 82.0 82
  318.02798 70.0 70
  320.04138 5.0 5
  341.01685 7.0 7
  341.61047 8.0 8
  449.07468 816.0 815
//