ACCESSION: MSBNK-RIKEN-PR303143
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$SMILES: O[C@@H]1CO[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1O
CH$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/t11-,15+,17-,20+/m1/s1
CH$LINK: INCHIKEY SBEOEJNITMVWLK-CFSKSFDZSA-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 3.8971
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 451.0871025

PK$SPLASH: splash10-014i-0119000000-bc9cb587368ea679d5de
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  105.34366 35.0 35
  127.0424 35.0 35
  147.04161 18.0 18
  147.04729 69.0 69
  191.03613 33.0 33
  193.01627 27.0 27
  195.02734 23.0 23
  203.03151 40.0 40
  219.02464 35.0 35
  221.05168 23.0 23
  231.03926 31.0 31
  248.40236 38.0 38
  255.02188 22.0 22
  263.0639 32.0 32
  272.02673 16.0 16
  301.04761 26.0 26
  309.73434 23.0 23
  315.05542 22.0 22
  319.02573 122.0 122
  319.04572 1000.0 999
  319.16632 16.0 16
  320.0257 24.0 24
  320.04379 111.0 111
  320.05563 67.0 67
  320.48813 26.0 26
  321.05228 39.0 39
  322.02829 29.0 29
  323.03793 19.0 19
  327.07043 24.0 24
  330.01312 21.0 21
  330.03784 23.0 23
  335.75259 31.0 31
  339.04001 27.0 27
  343.03897 37.0 37
  343.06046 25.0 25
  343.94644 16.0 16
  357.06415 17.0 17
  372.96048 22.0 22
  372.97702 45.0 45
  372.99185 31.0 31
  379.08481 24.0 24
  416.05182 25.0 25
//