ACCESSION: MSBNK-RIKEN-PR307148
RECORD_TITLE: NP-000286(7); 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$NAME: NP-000286(7)
CH$COMPOUND_CLASS: Flavonoid C-glycosides
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O
CH$IUPAC: InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2
CH$LINK: INCHIKEY ODBRNZZJSYPIDI-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 3.582367
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 447.09328504783

PK$SPLASH: splash10-002b-0149300000-d9685b2ce1d32afd3e6b
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  89.02065 14.0 14
  119.05093 12.0 12
  122.03228 28.0 28
  132.02489 17.0 17
  133.02693 48.0 48
  133.04044 13.0 13
  134.02615 10.0 10
  135.04295 11.0 11
  150.9986 10.0 10
  161.02414 11.0 11
  161.0334 11.0 11
  163.03671 21.0 21
  165.01735 10.0 10
  168.08578 12.0 12
  177.01012 10.0 10
  180.04118 16.0 16
  181.02875 9.0 9
  181.05539 11.0 11
  185.0601 12.0 12
  185.06847 14.0 14
  189.01813 11.0 11
  191.03999 11.0 11
  194.01552 16.0 16
  197.06026 10.0 10
  198.0696 10.0 10
  201.02386 19.0 19
  202.06635 10.0 10
  202.95529 12.0 12
  203.02644 13.0 13
  203.42744 11.0 11
  211.07199 11.0 11
  213.04878 13.0 13
  213.06223 16.0 16
  216.06358 15.0 15
  224.04065 9.0 9
  226.02791 14.0 14
  227.02783 24.0 24
  229.02161 10.0 10
  231.40942 14.0 14
  236.95656 11.0 11
  238.46779 10.0 10
  242.05235 12.0 12
  246.22079 10.0 10
  251.02641 12.0 12
  252.0358 15.0 15
  253.06239 11.0 11
  254.05908 25.0 25
  255.02119 11.0 11
  255.02969 35.0 35
  255.06693 12.0 12
  257.03455 28.0 28
  258.05347 9.0 9
  268.04459 27.0 27
  269.05777 11.0 11
  270.0452 52.0 52
  278.04288 10.0 10
  282.03961 11.0 11
  283.07266 13.0 13
  284.02954 12.0 12
  284.07721 11.0 11
  285.0379 97.0 97
  286.03583 31.0 31
  286.0498 58.0 58
  295.01569 15.0 15
  297.03696 94.0 94
  297.0502 17.0 17
  298.0459 293.0 293
  299.05347 244.0 244
  300.05045 65.0 65
  300.06174 47.0 47
  301.36075 9.0 9
  309.03815 14.0 14
  311.064 22.0 22
  312.05759 9.0 9
  313.03317 58.0 58
  313.05908 34.0 34
  314.04868 13.0 13
  314.0788 13.0 13
  315.49725 9.0 9
  316.9606 10.0 10
  318.37903 23.0 23
  323.07047 18.0 18
  324.02661 37.0 37
  325.01401 10.0 10
  325.02515 14.0 14
  325.05084 12.0 12
  326.02957 16.0 16
  326.04239 25.0 25
  327.0509 1000.0 999
  328.05664 402.0 402
  329.0574 40.0 40
  329.07507 21.0 21
  330.0618 9.0 9
  330.09253 13.0 13
  335.0296 9.0 9
  339.0434 11.0 11
  340.05103 46.0 46
  341.05237 12.0 12
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  346.12183 9.0 9
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  356.03793 15.0 15
  356.0498 21.0 21
  357.06314 447.0 447
  358.0415 11.0 11
  358.05954 98.0 98
  358.07385 132.0 132
  358.36758 9.0 9
  359.07031 80.0 80
  366.05011 12.0 12
  368.43835 15.0 15
  369.06445 27.0 27
  370.05835 12.0 12
  382.08246 9.0 9
  388.07242 11.0 11
  391.07504 11.0 11
  392.04117 13.0 13
  393.07098 12.0 12
  399.06693 17.0 17
  411.08817 9.0 9
  412.06857 17.0 17
  429.06503 21.0 21
  429.08823 62.0 62
  430.07596 32.0 32
  430.1008 31.0 31
  432.08719 11.0 11
  442.17871 11.0 11
  445.0719 18.0 18
  445.08643 17.0 17
  446.08374 196.0 196
  447.09164 889.0 888
//