ACCESSION: MSBNK-RIKEN-PR311173
RECORD_TITLE: Diosmetin-7-O-rutinoside; 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$NAME: Diosmetin-7-O-rutinoside
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C₂₈H₃₂O₁₅
CH$EXACT_MASS: 608.549
CH$SMILES: COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O
CH$IUPAC: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3
CH$LINK: INCHIKEY GZSOSUNBTXMUFQ-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 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 4.39
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 609.1814

PK$SPLASH: splash10-0udi-0009303000-03b3b43a6715d48f56cd
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  54.12302 23.0 2
  64.79633 31.0 2
  68.71825 21.0 1
  69.21805 33.0 2
  69.56422 17.0 1
  71.04642 71.0 5
  85.01707 26.0 2
  85.02785 133.0 9
  85.03586 18.0 1
  98.86075 17.0 1
  120.67483 17.0 1
  126.13664 17.0 1
  129.05289 125.0 9
  146.04732 29.0 2
  147.06345 50.0 3
  183.60896 29.0 2
  184.51607 21.0 1
  187.57008 32.0 2
  190.42967 20.0 1
  205.32028 21.0 1
  258.04565 49.0 3
  270.41818 19.0 1
  286.0466 250.0 17
  286.06235 56.0 4
  286.69812 28.0 2
  287.04855 93.0 6
  287.80273 19.0 1
  295.40958 27.0 2
  298.54236 28.0 2
  300.89359 31.0 2
  300.95654 25.0 2
  300.97034 38.0 3
  300.99567 44.0 3
  301.01404 125.0 9
  301.03009 197.0 14
  301.06989 14331.0 999
  301.11685 18.0 1
  301.18417 25.0 2
  301.20892 17.0 1
  301.28534 24.0 2
  301.82449 21.0 1
  301.97739 18.0 1
  301.99323 21.0 1
  302.02609 24.0 2
  302.05109 241.0 17
  302.07281 2377.0 166
  302.09317 213.0 15
  302.32324 20.0 1
  303.04962 51.0 4
  303.08081 286.0 20
  303.36594 18.0 1
  304.07828 84.0 6
  304.0994 19.0 1
  305.62769 18.0 1
  308.98962 17.0 1
  314.31055 17.0 1
  316.20325 17.0 1
  351.40674 37.0 3
  354.83334 19.0 1
  355.52991 24.0 2
  365.10544 17.0 1
  372.21613 20.0 1
  380.48141 35.0 2
  393.10205 37.0 3
  393.52505 33.0 2
  409.80325 23.0 2
  411.81717 18.0 1
  429.09717 20.0 1
  434.94522 26.0 2
  447.14682 28.0 2
  450.18494 17.0 1
  451.1795 34.0 2
  458.3244 25.0 2
  461.92191 22.0 2
  462.58289 21.0 1
  462.61868 25.0 2
  463.06894 87.0 6
  463.12164 5920.0 413
  463.18939 19.0 1
  463.79279 17.0 1
  464.05756 54.0 4
  464.12555 1383.0 96
  464.9436 19.0 1
  465.0676 20.0 1
  465.09775 24.0 2
  465.12857 336.0 23
  466.12997 42.0 3
  467.43546 21.0 1
  483.9473 21.0 1
  543.35577 17.0 1
  575.14679 20.0 1
  597.53467 21.0 1
  602.9342 18.0 1
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  608.27533 21.0 1
  608.47211 23.0 2
  609.09613 76.0 5
  609.12164 123.0 9
  609.1817 6482.0 452
  609.23975 17.0 1
//