ACCESSION: MSBNK-RIKEN-PR306861
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$SPLASH: splash10-014i-0189000000-1fc22956ba82579c7f8f
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  124.01664 11.0 11
  137.01682 12.0 12
  148.01512 11.0 11
  151.00298 32.0 32
  152.01367 8.0 8
  164.01151 10.0 10
  178.99808 58.0 58
  182.00385 6.0 6
  190.99928 11.0 11
  192.00058 5.0 5
  206.01923 9.0 9
  214.02724 14.0 14
  215.05251 7.0 7
  227.04233 7.0 7
  231.02525 11.0 11
  242.01955 28.0 28
  242.03203 16.0 16
  242.97552 6.0 6
  243.02405 23.0 23
  244.03638 8.0 8
  245.03618 5.0 5
  259.01459 24.0 24
  259.02661 15.0 15
  260.03043 11.0 11
  266.93372 10.0 10
  270.01163 61.0 61
  270.02252 64.0 64
  271.02209 466.0 466
  272.0166 29.0 29
  272.03091 26.0 26
  287.01953 199.0 199
  288.02399 41.0 41
  288.05084 8.0 8
  292.0 7.0 7
  292.07718 7.0 7
  315.02335 8.0 8
  316.02161 1000.0 999
  317.01834 77.0 77
  317.02927 97.0 97
  318.0108 20.0 20
  318.02933 21.0 21
//