ACCESSION: MSBNK-RIKEN-PR302187
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$SPLASH: splash10-0w9a-0695000000-796f5b6e93b9f3073fe8
PK$NUM_PEAK: 386
PK$PEAK: m/z int. rel.int.
  55.00479 17.0 17
  55.0167 16.0 16
  66.04858 9.0 9
  67.01905 9.0 9
  68.99845 8.0 8
  69.02644 11.0 11
  77.03772 15.0 15
  78.0437 11.0 11
  79.0187 119.0 119
  81.01975 10.0 10
  81.03277 82.0 82
  85.01663 10.0 10
  85.02721 38.0 38
  93.03344 22.0 22
  95.01268 8.0 8
  95.04909 9.0 9
  95.05574 12.0 12
  99.00949 13.0 13
  105.04057 9.0 9
  107.00911 20.0 20
  107.01426 27.0 27
  107.04653 27.0 27
  109.02397 47.0 47
  109.03044 48.0 48
  109.11697 11.0 11
  111.00809 10.0 10
  112.0574 9.0 9
  115.04989 8.0 8
  115.0574 13.0 13
  117.03374 30.0 30
  118.03852 12.0 12
  120.05013 22.0 22
  121.00945 9.0 9
  121.02974 11.0 11
  123.00044 8.0 8
  123.00852 21.0 21
  123.04377 8.0 8
  123.92651 9.0 9
  124.01109 13.0 13
  125.01488 25.0 25
  125.02428 47.0 47
  127.35949 12.0 12
  128.06296 12.0 12
  129.07391 9.0 9
  130.17622 14.0 14
  132.05542 8.0 8
  133.0246 17.0 17
  134.90823 9.0 9
  135.0175 10.0 10
  135.03958 124.0 124
  135.04774 70.0 70
  136.03342 15.0 15
  136.05122 133.0 133
  136.06178 40.0 40
  136.21872 16.0 16
  136.88776 17.0 17
  136.98979 9.0 9
  137.00766 17.0 17
  137.02296 514.0 513
  137.03429 41.0 41
  137.05536 23.0 23
  137.06299 9.0 9
  137.91951 8.0 8
  138.0265 203.0 203
  138.33061 9.0 9
  138.99852 10.0 10
  139.02582 9.0 9
  140.0419 13.0 13
  141.06604 17.0 17
  141.7399 9.0 9
  142.84065 8.0 8
  144.03175 16.0 16
  145.02785 23.0 23
  145.034 12.0 12
  145.0607 21.0 21
  146.03044 9.0 9
  146.0636 14.0 14
  147.00565 10.0 10
  147.03587 10.0 10
  147.04568 9.0 9
  147.05579 24.0 24
  149.01512 14.0 14
  149.02818 34.0 34
  149.06195 9.0 9
  152.04077 9.0 9
  152.05341 15.0 15
  152.06894 11.0 11
  153.01717 21.0 21
  153.06168 17.0 17
  153.07372 12.0 12
  154.07547 22.0 22
  155.04988 12.0 12
  159.03972 15.0 15
  160.05742 18.0 18
  161.01675 88.0 88
  161.02365 87.0 87
  161.05608 9.0 9
  162.02959 52.0 52
  162.99524 11.0 11
  163.03226 55.0 55
  163.04852 13.0 13
  164.03246 22.0 22
  164.04089 33.0 33
  164.98386 16.0 16
  165.01129 61.0 61
  165.01878 146.0 146
  165.06363 13.0 13
  166.01822 26.0 26
  166.02556 22.0 22
  167.01701 13.0 13
  167.02858 11.0 11
  169.02792 10.0 10
  169.06197 30.0 30
  170.03578 21.0 21
  170.06781 18.0 18
  170.08382 13.0 13
  171.02643 8.0 8
  171.03769 10.0 10
  171.48367 11.0 11
  172.05338 17.0 17
  173.02139 19.0 19
  173.05499 42.0 42
  173.0643 16.0 16
  174.02649 24.0 24
  174.03435 11.0 11
  176.05145 25.0 25
  176.99773 17.0 17
  177.0106 63.0 63
  177.02219 54.0 54
  177.05331 14.0 14
  177.05998 10.0 10
  177.99411 10.0 10
  178.99805 10.0 10
  179.01703 8.0 8
  179.02742 28.0 28
  179.03871 57.0 57
  180.03415 22.0 22
  180.04883 10.0 10
  181.05963 13.0 13
  182.07881 22.0 22
  183.04745 35.0 35
  184.02798 11.0 11
  184.04089 9.0 9
  185.05678 34.0 34
  187.03143 50.0 50
  187.04787 11.0 11
  187.07341 10.0 10
  188.0074 13.0 13
  188.70528 13.0 13
  189.0155 30.0 30
  189.05119 34.0 34
  190.05083 20.0 20
  190.0793 13.0 13
  191.00198 12.0 12
  191.01071 13.0 13
  191.02977 13.0 13
  192.03754 26.0 26
  193.05283 8.0 8
  193.54007 16.0 16
  195.04149 13.0 13
  195.07419 14.0 14
  197.06012 48.0 48
  198.03241 13.0 13
  198.04976 9.0 9
  198.06816 22.0 22
  198.07855 13.0 13
  199.03999 28.0 28
  199.06274 11.0 11
  201.05157 54.0 54
  201.06396 26.0 26
  202.02995 33.0 33
  202.06659 9.0 9
  203.02914 107.0 107
  203.05116 37.0 37
  203.06271 12.0 12
  204.03618 30.0 30
  205.0153 9.0 9
  205.04332 24.0 24
  205.05458 11.0 11
  206.01735 17.0 17
  207.04503 10.0 10
  207.25952 12.0 12
  208.03844 31.0 31
  209.02492 18.0 18
  209.04269 11.0 11
  209.05826 9.0 9
  210.05536 9.0 9
  211.03448 51.0 51
  211.04446 12.0 12
  211.05951 8.0 8
  211.07562 22.0 22
  212.01059 13.0 13
  212.03374 11.0 11
  212.04884 15.0 15
  212.5424 13.0 13
  213.04675 50.0 50
  213.05655 20.0 20
  213.06468 18.0 18
  214.06429 9.0 9
  214.25186 9.0 9
  215.03769 9.0 9
  215.0448 12.0 12
  215.07471 36.0 36
  216.01357 13.0 13
  216.04391 8.0 8
  216.07695 8.0 8
  217.01024 11.0 11
  217.04948 18.0 18
  217.0696 16.0 16
  219.01976 8.0 8
  219.04164 13.0 13
  219.06532 13.0 13
  222.97928 9.0 9
  225.02803 8.0 8
  226.0334 12.0 12
  226.04921 8.0 8
  226.06593 51.0 51
  227.0657 64.0 64
  227.07494 186.0 186
  228.07449 35.0 35
  228.08424 11.0 11
  228.67459 11.0 11
  229.03023 27.0 27
  229.04727 126.0 126
  229.05522 82.0 82
  229.07014 12.0 12
  229.19194 9.0 9
  229.9576 11.0 11
  230.04903 99.0 99
  230.06474 20.0 20
  230.31477 9.0 9
  231.01981 12.0 12
  231.0652 51.0 51
  232.19633 9.0 9
  233.03986 12.0 12
  234.03294 23.0 23
  235.04828 26.0 26
  236.05214 21.0 21
  237.03752 13.0 13
  237.0694 53.0 53
  239.0376 11.0 11
  241.0473 14.0 14
  241.71532 19.0 19
  242.90962 9.0 9
  243.02457 12.0 12
  243.03436 13.0 13
  243.06007 66.0 66
  243.07545 8.0 8
  244.05882 37.0 37
  244.0762 74.0 74
  245.65675 12.0 12
  245.98738 15.0 15
  246.08536 14.0 14
  246.59737 9.0 9
  247.03719 13.0 13
  247.07022 8.0 8
  250.05865 13.0 13
  250.06557 25.0 25
  251.06638 9.0 9
  251.07396 18.0 18
  253.05605 8.0 8
  254.05856 41.0 41
  254.79071 11.0 11
  255.03256 12.0 12
  255.06505 18.0 18
  255.08076 8.0 8
  256.05655 9.0 9
  256.46973 12.0 12
  257.04678 49.0 49
  257.22009 13.0 13
  258.01642 13.0 13
  258.04022 32.0 32
  258.05841 32.0 32
  258.07062 21.0 21
  259.05762 11.0 11
  260.01465 8.0 8
  260.07227 8.0 8
  261.04611 13.0 13
  266.04938 10.0 10
  267.06552 27.0 27
  269.04407 11.0 11
  270.05118 23.0 23
  271.01706 9.0 9
  271.06146 521.0 520
  271.35297 9.0 9
  272.05835 156.0 156
  272.06821 450.0 450
  272.0903 20.0 20
  273.06451 73.0 73
  273.08041 12.0 12
  277.03699 15.0 15
  279.05847 13.0 13
  279.72107 8.0 8
  280.06403 8.0 8
  281.03534 26.0 26
  281.05484 11.0 11
  282.04474 21.0 21
  282.05853 35.0 35
  283.05579 36.0 36
  283.2518 10.0 10
  284.06458 30.0 30
  285.08527 12.0 12
  286.03711 12.0 12
  287.05304 39.0 39
  287.06445 10.0 10
  287.22086 13.0 13
  288.04526 8.0 8
  288.0582 20.0 20
  289.0513 13.0 13
  293.03683 22.0 22
  295.06412 15.0 15
  295.07727 10.0 10
  295.9939 12.0 12
  297.06494 44.0 44
  297.384 10.0 10
  298.15512 13.0 13
  299.02472 8.0 8
  299.05054 501.0 500
  299.06491 468.0 468
  299.93039 9.0 9
  300.01819 26.0 26
  300.03958 94.0 94
  300.06302 1000.0 999
  300.12521 17.0 17
  300.96252 9.0 9
  301.05002 17.0 17
  301.07458 215.0 215
  302.06866 24.0 24
  306.06339 18.0 18
  309.06909 24.0 24
  310.95023 8.0 8
  311.05051 282.0 282
  311.07089 123.0 123
  311.09952 12.0 12
  311.20514 11.0 11
  312.03836 23.0 23
  312.05536 22.0 22
  312.06812 40.0 40
  312.53738 8.0 8
  312.80685 9.0 9
  313.04843 24.0 24
  313.06754 344.0 344
  313.07919 181.0 181
  313.11282 8.0 8
  314.05484 9.0 9
  314.08398 10.0 10
  314.09402 10.0 10
  315.0564 12.0 12
  315.07306 13.0 13
  315.09662 10.0 10
  321.02621 11.0 11
  324.03052 9.0 9
  324.0611 30.0 30
  324.08185 11.0 11
  325.03897 11.0 11
  325.06985 112.0 112
  325.46356 21.0 21
  326.07999 9.0 9
  327.04376 8.0 8
  327.07825 10.0 10
  328.08923 22.0 22
  329.0401 9.0 9
  329.05206 27.0 27
  329.065 61.0 61
  329.08621 13.0 13
  330.07248 8.0 8
  330.08725 17.0 17
  334.47269 8.0 8
  336.04977 17.0 17
  337.05698 34.0 34
  337.06708 38.0 38
  337.08249 11.0 11
  337.99933 10.0 10
  338.5954 8.0 8
  339.04376 21.0 21
  339.05963 12.0 12
  339.0813 44.0 44
  340.05319 15.0 15
  340.08444 13.0 13
  340.10211 13.0 13
  341.06122 12.0 12
  341.07526 35.0 35
  342.07074 8.0 8
  342.10367 8.0 8
  351.0408 14.0 14
  396.46814 11.0 11
//