ACCESSION: MSBNK-RIKEN-PR306846
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$SPLASH: splash10-00di-0490000000-fa3a70f63c307aee74a8
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  83.01183 29.0 29
  96.01876 50.0 50
  107.00781 16.0 16
  107.01243 21.0 21
  108.02273 39.0 39
  115.05187 27.0 27
  117.02831 24.0 24
  120.01788 19.0 19
  123.00414 24.0 24
  124.01572 101.0 101
  124.02407 22.0 22
  125.0202 70.0 70
  125.02785 18.0 18
  131.05019 22.0 22
  134.99933 16.0 16
  135.00604 22.0 22
  136.01349 21.0 21
  136.01848 62.0 62
  138.0298 23.0 23
  143.05562 16.0 16
  145.03036 24.0 24
  146.99968 36.0 36
  150.00046 20.0 20
  151.00177 121.0 121
  152.0061 48.0 48
  152.01456 53.0 53
  155.05328 16.0 16
  156.01932 25.0 25
  158.0359 183.0 183
  159.04518 66.0 66
  162.99992 25.0 25
  164.00815 20.0 20
  164.01611 19.0 19
  165.01181 17.0 17
  165.01964 31.0 31
  169.0284 26.0 26
  169.03548 16.0 16
  170.03291 18.0 18
  171.0479 65.0 65
  175.04004 110.0 110
  176.05234 49.0 49
  177.00763 27.0 27
  178.01784 25.0 25
  178.99593 51.0 51
  182.04356 21.0 21
  183.03862 41.0 41
  185.0248 60.0 60
  186.02687 21.0 21
  186.03581 35.0 35
  187.03082 91.0 91
  187.04807 17.0 17
  189.01204 48.0 48
  190.02061 22.0 22
  197.02048 17.0 17
  197.02884 25.0 25
  198.02763 61.0 61
  199.04036 89.0 89
  200.04208 16.0 16
  200.08551 18.0 18
  201.01933 20.0 20
  202.0546 44.0 44
  203.04091 206.0 206
  213.01196 48.0 48
  213.02626 67.0 67
  214.02518 411.0 411
  215.03403 260.0 260
  215.05902 20.0 20
  217.01889 16.0 16
  218.00751 41.0 41
  227.02664 23.0 23
  227.03957 51.0 51
  228.02559 16.0 16
  228.04491 18.0 18
  229.00774 58.0 58
  229.02802 20.0 20
  230.01729 20.0 20
  231.02708 96.0 96
  241.01152 54.0 54
  241.02269 39.0 39
  242.02214 218.0 218
  242.03246 60.0 60
  243.0172 60.0 60
  243.02545 115.0 115
  243.03519 116.0 116
  244.02719 91.0 91
  244.04037 43.0 43
  245.04039 16.0 16
  246.23656 27.0 27
  259.01968 171.0 171
  259.0322 119.0 119
  260.02591 49.0 49
  260.03714 28.0 28
  271.02444 1000.0 999
  272.02585 139.0 139
  287.00269 44.0 44
  287.0188 313.0 313
  288.01263 65.0 65
  288.09845 19.0 19
  289.0094 21.0 21
  289.02051 28.0 28
  315.03665 31.0 31
  322.05038 31.0 31
//