ACCESSION: MSBNK-RIKEN-PR308773
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: Annotation level-1

CH$NAME: Myricetin-3-O-xyloside
CH$COMPOUND_CLASS: Flavonol 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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.87
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 449.07255

PK$SPLASH: splash10-014j-0059400000-47138ca152415d61ec47
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  107.0107 40.0 9
  123.01321 26.0 6
  124.00989 38.0 9
  133.02744 26.0 6
  136.0161 19.0 4
  137.02499 30.0 7
  148.01553 32.0 8
  151.00119 53.0 13
  152.00185 50.0 12
  152.01543 70.0 17
  162.99786 22.0 5
  166.01353 22.0 5
  178.99736 127.0 30
  179.99942 43.0 10
  187.03224 23.0 5
  188.03674 32.0 8
  190.03374 22.0 5
  191.03619 24.0 6
  197.00319 19.0 4
  211.03609 31.0 7
  214.01999 49.0 12
  214.02917 105.0 25
  214.04297 19.0 4
  219.03122 23.0 5
  232.04364 44.0 10
  232.09053 24.0 6
  233.04262 50.0 12
  234.03976 28.0 7
  241.68898 27.0 6
  242.00929 26.0 6
  242.02594 74.0 17
  242.03854 20.0 5
  243.01233 18.0 4
  243.02827 103.0 24
  243.04964 24.0 6
  244.02632 50.0 12
  245.03687 18.0 4
  254.71739 26.0 6
  259.00909 36.0 9
  259.02032 67.0 16
  259.03119 118.0 28
  261.03815 41.0 10
  270.01953 189.0 45
  270.03156 43.0 10
  271.02545 1203.0 284
  272.02963 134.0 32
  272.04498 20.0 5
  282.17017 18.0 4
  287.01398 334.0 79
  287.02356 416.0 98
  288.01529 56.0 13
  288.02887 206.0 49
  290.02838 19.0 4
  299.01837 28.0 7
  301.65323 18.0 4
  302.03128 22.0 5
  313.0408 27.0 6
  315.01611 37.0 9
  315.03897 24.0 6
  315.9808 32.0 8
  316.02191 4228.0 999
  317.02551 1306.0 309
  317.03671 346.0 82
  318.02798 295.0 70
  319.0271 20.0 5
  320.04138 22.0 5
  328.02094 18.0 4
  329.77167 20.0 5
  341.01685 29.0 7
  341.61047 33.0 8
  362.05368 18.0 4
  449.07468 3451.0 815
//