ACCESSION: MSBNK-RIKEN-PR306866
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$SPLASH: splash10-00di-0590000000-a67ec92f026737e23445
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  65.0039 32.0 32
  83.00689 28.0 28
  94.0088 30.0 30
  101.03934 22.0 22
  107.01379 107.0 107
  108.01652 41.0 41
  109.02995 56.0 56
  110.03156 26.0 26
  124.01404 252.0 252
  135.00031 18.0 18
  135.00545 37.0 37
  135.04576 27.0 27
  136.0161 32.0 32
  137.02319 143.0 143
  141.65984 30.0 30
  143.04767 97.0 97
  146.03633 23.0 23
  148.01251 22.0 22
  149.01962 60.0 60
  151.00412 213.0 213
  152.00085 19.0 19
  155.05424 32.0 32
  155.81258 25.0 25
  157.0193 25.0 25
  157.03487 50.0 50
  158.0368 234.0 234
  159.04385 71.0 71
  159.27803 19.0 19
  160.04549 29.0 29
  164.00455 102.0 102
  164.01703 22.0 22
  165.01443 36.0 36
  168.18938 26.0 26
  171.03708 45.0 45
  171.04565 59.0 59
  173.02643 23.0 23
  174.03163 22.0 22
  175.03728 48.0 48
  175.05263 28.0 28
  177.01779 26.0 26
  177.02655 33.0 33
  178.99231 34.0 34
  182.03751 20.0 20
  185.01961 119.0 119
  185.03143 80.0 80
  187.03702 183.0 183
  188.04388 29.0 29
  189.01683 74.0 74
  189.04459 22.0 22
  190.02431 28.0 28
  190.98575 23.0 23
  191.02892 19.0 19
  191.03809 22.0 22
  198.03075 37.0 37
  199.03947 168.0 168
  200.0435 29.0 29
  201.01697 61.0 61
  203.03252 198.0 198
  204.04675 54.0 54
  205.01384 66.0 66
  213.01785 84.0 84
  214.00432 27.0 27
  214.02466 383.0 383
  214.19337 22.0 22
  215.03191 234.0 234
  215.04536 37.0 37
  216.02901 22.0 22
  216.04163 23.0 23
  227.03105 147.0 147
  227.04709 59.0 59
  229.00343 23.0 23
  229.02122 26.0 26
  230.01508 19.0 19
  230.86464 26.0 26
  231.01558 24.0 24
  232.03166 24.0 24
  241.0029 51.0 51
  242.0209 192.0 192
  243.01778 56.0 56
  243.03201 372.0 372
  244.02512 76.0 76
  244.035 110.0 110
  245.01234 29.0 29
  245.03807 19.0 19
  251.45374 29.0 29
  257.00513 28.0 28
  259.00705 85.0 85
  259.02023 310.0 310
  259.03189 152.0 152
  260.02136 46.0 46
  260.02844 20.0 20
  260.04709 33.0 33
  270.01221 19.0 19
  271.02225 1000.0 999
  271.04651 61.0 61
  272.03128 53.0 53
  273.03522 22.0 22
  287.01749 482.0 482
  288.02563 159.0 159
  289.02335 23.0 23
  316.02255 19.0 19
//