ACCESSION: MSBNK-RIKEN-PR307167
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$SPLASH: splash10-002b-0189000000-ec1ac5be449c9fb7fd74
PK$NUM_PEAK: 143
PK$PEAK: m/z int. rel.int.
  92.02078 11.0 11
  109.0265 11.0 11
  119.04912 13.0 13
  121.02782 27.0 27
  122.03061 16.0 16
  133.02754 33.0 33
  133.03348 11.0 11
  134.03099 36.0 36
  135.03932 12.0 12
  137.02379 18.0 18
  138.20078 18.0 18
  148.05304 14.0 14
  148.05864 11.0 11
  149.02399 23.0 23
  161.02151 23.0 23
  161.0316 14.0 14
  161.06247 12.0 12
  163.04036 42.0 42
  166.02693 13.0 13
  174.02928 12.0 12
  175.00909 13.0 13
  175.03999 26.0 26
  176.04144 13.0 13
  179.03633 32.0 32
  187.04442 13.0 13
  188.00682 19.0 19
  191.02708 28.0 28
  191.03645 20.0 20
  193.01825 33.0 33
  196.45903 27.0 27
  197.63597 20.0 20
  198.03534 16.0 16
  199.03381 27.0 27
  199.0461 19.0 19
  200.05054 11.0 11
  201.01797 12.0 12
  203.02838 12.0 12
  208.03491 12.0 12
  212.04469 34.0 34
  216.07913 22.0 22
  217.05501 14.0 14
  219.02388 20.0 20
  223.04744 13.0 13
  225.05862 27.0 27
  226.06036 13.0 13
  227.03517 11.0 11
  227.07022 34.0 34
  231.03328 17.0 17
  242.05278 21.0 21
  243.02974 28.0 28
  243.06862 14.0 14
  244.02818 11.0 11
  251.03494 14.0 14
  253.05585 16.0 16
  253.06543 12.0 12
  254.06056 25.0 25
  255.02861 11.0 11
  255.07433 11.0 11
  256.03348 19.0 19
  257.04266 30.0 30
  266.05377 24.0 24
  267.07431 11.0 11
  268.03824 13.0 13
  268.47357 11.0 11
  268.60077 21.0 21
  269.04236 86.0 86
  269.05774 61.0 61
  270.03915 73.0 73
  270.0531 205.0 205
  271.06448 14.0 14
  281.04453 14.0 14
  282.0484 17.0 17
  283.04605 17.0 17
  284.03375 202.0 202
  285.02542 31.0 31
  285.03922 190.0 190
  285.04944 42.0 42
  286.0372 98.0 98
  286.05212 33.0 33
  286.08646 16.0 16
  287.05594 50.0 50
  293.03897 17.0 17
  295.02628 14.0 14
  295.06387 19.0 19
  296.03864 11.0 11
  297.04291 481.0 481
  298.04761 528.0 527
  299.05249 935.0 934
  300.06015 286.0 286
  300.07129 75.0 75
  301.0416 11.0 11
  301.05508 30.0 30
  301.07001 46.0 46
  301.08447 13.0 13
  303.25635 20.0 20
  309.02985 16.0 16
  309.04102 47.0 47
  310.04721 28.0 28
  311.04999 69.0 69
  311.06097 66.0 66
  312.0278 12.0 12
  312.06412 36.0 36
  313.04874 61.0 61
  314.04813 33.0 33
  315.03268 25.0 25
  315.05634 14.0 14
  324.01886 17.0 17
  324.04688 13.0 13
  325.03192 16.0 16
  325.04697 12.0 12
  326.07629 12.0 12
  327.04919 1000.0 999
  328.04037 62.0 62
  328.05566 499.0 499
  329.05948 49.0 49
  329.07169 37.0 37
  330.05881 20.0 20
  337.06796 20.0 20
  337.08444 19.0 19
  339.04739 66.0 66
  339.05865 129.0 129
  340.05737 233.0 233
  341.06149 52.0 52
  342.082 23.0 23
  349.05466 11.0 11
  350.07629 16.0 16
  355.91394 13.0 13
  357.05768 231.0 231
  358.06042 72.0 72
  358.07309 57.0 57
  365.0777 11.0 11
  366.06638 14.0 14
  369.05411 12.0 12
  370.05185 33.0 33
  370.06421 12.0 12
  371.06952 15.0 15
  381.04456 14.0 14
  382.06918 15.0 15
  383.07312 20.0 20
  394.07132 14.0 14
  412.2565 15.0 15
  413.10031 15.0 15
  429.06915 30.0 30
//