ACCESSION: MSBNK-RIKEN-PR302207
RECORD_TITLE: Luteolin-8-C-glucoside; 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$NAME: Luteolin-8-C-glucoside
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1
CH$IUPAC: InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1
CH$LINK: INCHIKEY PLAPMLGJVGLZOV-VPRICQMDSA-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 3.715683
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 449.1078379

PK$SPLASH: splash10-0fka-0695000000-6edc0f761dfae03e66e5
PK$NUM_PEAK: 366
PK$PEAK: m/z int. rel.int.
  65.03889 21.0 21
  67.05253 14.0 14
  68.99481 30.0 30
  69.00345 17.0 17
  69.0323 9.0 9
  69.31299 10.0 10
  77.03815 15.0 15
  79.00905 12.0 12
  79.01692 63.0 63
  79.02212 31.0 31
  79.05683 14.0 14
  81.03072 11.0 11
  81.03603 13.0 13
  85.02598 48.0 48
  85.7653 11.0 11
  86.02817 10.0 10
  89.03652 29.0 29
  91.04962 12.0 12
  91.05746 16.0 16
  92.98905 19.0 19
  92.99483 14.0 14
  93.03442 17.0 17
  95.0504 27.0 27
  97.02126 18.0 18
  107.01363 14.0 14
  107.0444 16.0 16
  109.01917 13.0 13
  109.02704 22.0 22
  109.03759 13.0 13
  109.49342 10.0 10
  110.029 10.0 10
  110.03611 37.0 37
  111.01167 18.0 18
  111.03819 24.0 24
  115.05787 15.0 15
  115.35998 21.0 21
  117.02573 25.0 25
  119.04744 18.0 18
  121.02905 27.0 27
  122.90746 10.0 10
  123.00757 55.0 55
  123.03848 26.0 26
  128.82646 17.0 17
  129.06268 22.0 22
  134.02849 11.0 11
  134.03905 15.0 15
  134.62846 11.0 11
  135.02531 29.0 29
  135.04239 191.0 191
  135.56709 9.0 9
  136.03708 13.0 13
  136.05542 84.0 84
  136.06442 21.0 21
  136.89394 10.0 10
  136.95958 13.0 13
  136.98062 15.0 15
  136.99814 14.0 14
  137.02188 658.0 657
  137.24338 13.0 13
  137.62872 15.0 15
  138.02724 153.0 153
  138.03673 30.0 30
  139.03645 18.0 18
  139.04347 17.0 17
  139.0582 9.0 9
  144.04382 11.0 11
  145.02327 20.0 20
  146.0226 22.0 22
  146.03714 12.0 12
  147.04703 35.0 35
  147.05072 13.0 13
  148.05103 24.0 24
  149.01167 11.0 11
  149.02126 59.0 59
  149.03242 14.0 14
  150.02437 24.0 24
  151.03244 12.0 12
  152.00821 13.0 13
  152.05988 31.0 31
  152.07088 9.0 9
  153.01692 21.0 21
  153.05797 21.0 21
  153.07358 15.0 15
  155.04721 15.0 15
  157.03036 11.0 11
  157.06126 15.0 15
  158.03424 21.0 21
  159.0419 21.0 21
  159.08604 9.0 9
  160.04913 17.0 17
  160.0537 41.0 41
  161.00655 12.0 12
  161.01967 76.0 76
  161.02718 120.0 120
  162.03346 25.0 25
  162.05473 22.0 22
  163.03445 39.0 39
  163.04211 99.0 99
  164.0405 12.0 12
  164.98332 14.0 14
  165.01823 499.0 499
  165.04834 10.0 10
  166.01328 12.0 12
  166.03854 15.0 15
  167.0294 26.0 26
  167.04105 15.0 15
  167.08258 21.0 21
  167.56322 15.0 15
  168.47824 10.0 10
  169.05777 17.0 17
  170.06439 18.0 18
  171.04503 16.0 16
  171.07307 11.0 11
  173.02097 15.0 15
  173.03447 16.0 16
  173.05754 43.0 43
  174.05396 14.0 14
  174.47397 9.0 9
  175.03976 13.0 13
  177.01993 85.0 85
  177.04376 14.0 14
  177.05339 21.0 21
  177.06575 16.0 16
  178.06119 21.0 21
  179.00099 11.0 11
  179.03343 63.0 63
  179.04742 9.0 9
  179.84909 16.0 16
  180.02368 15.0 15
  181.02122 15.0 15
  181.04929 11.0 11
  181.0686 38.0 38
  182.06865 15.0 15
  182.15369 12.0 12
  183.04134 34.0 34
  183.04909 23.0 23
  183.07983 19.0 19
  183.9209 14.0 14
  185.0598 11.0 11
  185.06721 19.0 19
  185.13293 11.0 11
  187.03836 40.0 40
  188.02994 29.0 29
  188.08395 11.0 11
  189.00339 10.0 10
  189.01479 29.0 29
  189.03726 18.0 18
  189.05673 47.0 47
  191.02873 14.0 14
  191.03847 30.0 30
  191.04898 11.0 11
  193.06451 10.0 10
  194.07248 11.0 11
  195.02713 12.0 12
  197.05197 14.0 14
  197.05974 9.0 9
  198.02835 15.0 15
  198.06726 26.0 26
  199.02391 11.0 11
  199.03801 18.0 18
  199.0451 15.0 15
  199.05507 21.0 21
  199.07214 28.0 28
  200.06818 26.0 26
  201.01697 20.0 20
  201.05826 28.0 28
  201.99937 15.0 15
  202.02325 24.0 24
  202.04175 14.0 14
  202.06187 10.0 10
  202.07024 30.0 30
  203.03479 158.0 158
  205.9678 18.0 18
  207.00606 11.0 11
  207.16193 9.0 9
  208.03754 10.0 10
  209.01625 16.0 16
  210.06746 14.0 14
  211.0186 14.0 14
  211.03499 37.0 37
  211.08084 16.0 16
  212.04126 14.0 14
  213.04643 31.0 31
  213.06433 22.0 22
  214.05394 11.0 11
  215.04324 19.0 19
  215.05884 23.0 23
  216.03059 25.0 25
  216.04552 28.0 28
  216.06459 13.0 13
  216.08118 16.0 16
  217.03278 17.0 17
  217.05029 85.0 85
  217.07825 16.0 16
  218.06343 9.0 9
  219.03285 10.0 10
  219.0452 17.0 17
  225.04723 38.0 38
  226.02751 14.0 14
  226.05736 69.0 69
  226.48973 11.0 11
  227.02979 15.0 15
  227.04958 9.0 9
  227.05936 31.0 31
  227.06941 120.0 120
  227.07922 47.0 47
  228.08223 10.0 10
  229.04745 212.0 212
  229.0594 61.0 61
  230.05698 34.0 34
  230.06802 17.0 17
  231.024 17.0 17
  231.05672 21.0 21
  231.0665 19.0 19
  233.0423 10.0 10
  233.06281 25.0 25
  233.95233 14.0 14
  234.0619 14.0 14
  234.07126 14.0 14
  235.0 16.0 16
  235.88727 20.0 20
  237.05875 34.0 34
  237.65031 13.0 13
  238.06346 33.0 33
  239.03717 19.0 19
  240.95905 15.0 15
  243.06578 116.0 116
  243.07622 72.0 72
  243.38176 9.0 9
  244.0705 54.0 54
  244.10042 14.0 14
  245.01323 9.0 9
  245.04126 15.0 15
  250.07317 32.0 32
  251.05518 16.0 16
  251.07155 34.0 34
  251.24507 9.0 9
  252.06085 12.0 12
  253.09996 12.0 12
  253.955 9.0 9
  254.0508 31.0 31
  254.06567 25.0 25
  254.38313 9.0 9
  255.01585 10.0 10
  255.02332 28.0 28
  255.04303 34.0 34
  255.06129 19.0 19
  255.07228 11.0 11
  257.03979 71.0 71
  257.05237 14.0 14
  258.04898 24.0 24
  258.05829 37.0 37
  259.03601 30.0 30
  259.06152 18.0 18
  263.02908 10.0 10
  263.47342 16.0 16
  264.03622 15.0 15
  264.04776 20.0 20
  265.03674 16.0 16
  266.05481 29.0 29
  269.08383 23.0 23
  270.67917 12.0 12
  271.01971 41.0 41
  271.0311 29.0 29
  271.056 324.0 324
  271.06766 312.0 312
  271.71356 19.0 19
  271.97287 10.0 10
  272.03491 9.0 9
  272.04773 42.0 42
  272.06708 701.0 700
  272.6391 43.0 43
  273.0372 29.0 29
  273.06641 24.0 24
  273.07977 57.0 57
  274.08319 11.0 11
  275.31152 9.0 9
  278.12897 9.0 9
  279.06158 9.0 9
  279.07251 9.0 9
  279.0853 13.0 13
  282.03149 21.0 21
  282.04974 31.0 31
  282.06024 69.0 69
  283.0611 9.0 9
  283.13455 9.0 9
  284.05621 27.0 27
  284.07401 53.0 53
  285.07407 19.0 19
  287.03729 11.0 11
  287.05316 66.0 66
  287.08487 13.0 13
  287.09717 15.0 15
  290.09113 10.0 10
  293.03824 10.0 10
  295.03867 24.0 24
  295.05676 53.0 53
  295.06769 49.0 49
  295.08047 10.0 10
  296.06329 22.0 22
  296.7912 10.0 10
  296.94611 11.0 11
  297.08047 29.0 29
  298.71811 9.0 9
  299.02039 17.0 17
  299.05731 738.0 737
  300.00864 31.0 31
  300.02377 33.0 33
  300.03729 46.0 46
  300.06155 1000.0 999
  300.09085 47.0 47
  301.05875 149.0 149
  301.07135 158.0 158
  301.08646 53.0 53
  302.05804 42.0 42
  302.0697 23.0 23
  302.09369 14.0 14
  303.0358 16.0 16
  309.05841 52.0 52
  310.06293 28.0 28
  311.02249 10.0 10
  311.05109 193.0 193
  311.06161 161.0 161
  312.05255 30.0 30
  312.06238 37.0 37
  313.03372 14.0 14
  313.06421 400.0 400
  313.07974 108.0 108
  314.04715 12.0 12
  314.06125 24.0 24
  314.07687 43.0 43
  314.22009 9.0 9
  315.0416 12.0 12
  320.06158 15.0 15
  321.07275 39.0 39
  322.08386 18.0 18
  323.064 54.0 54
  324.04578 22.0 22
  324.06308 31.0 31
  324.98425 13.0 13
  325.07687 72.0 72
  326.07568 12.0 12
  328.07016 20.0 20
  328.82861 10.0 10
  329.06482 149.0 149
  329.08261 24.0 24
  330.06567 27.0 27
  331.06131 9.0 9
  337.02017 13.0 13
  337.07159 36.0 36
  337.15591 9.0 9
  338.06802 22.0 22
  339.03067 16.0 16
  339.04346 21.0 21
  339.06143 30.0 30
  339.08197 173.0 173
  339.10239 34.0 34
  340.05487 15.0 15
  340.11523 13.0 13
  340.84506 9.0 9
  341.04636 9.0 9
  341.07037 47.0 47
  352.96164 17.0 17
  382.60199 11.0 11
  436.59479 14.0 14
  443.79071 13.0 13
//