ACCESSION: MSBNK-RIKEN-PR305841
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$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1
CH$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
CH$LINK: INCHIKEY PLAPMLGJVGLZOV-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 3.7038
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$SPLASH: splash10-001i-0930000000-bd92cd98237581205831
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
  65.0042 29.0 29
  78.0396 12.0 12
  79.02193 25.0 25
  81.90038 18.0 18
  95.04657 11.0 11
  95.05122 20.0 20
  97.02685 12.0 12
  97.03656 13.0 13
  97.52367 21.0 21
  103.01415 20.0 20
  105.03107 26.0 26
  106.04445 29.0 29
  108.0252 14.0 14
  109.02709 54.0 54
  110.03657 14.0 14
  115.0565 20.0 20
  117.0332 29.0 29
  118.03641 14.0 14
  119.01063 44.0 44
  119.01741 16.0 16
  119.05119 83.0 83
  119.15403 12.0 12
  121.02364 20.0 20
  121.03129 61.0 61
  123.00842 22.0 22
  125.01962 33.0 33
  126.02946 12.0 12
  127.05296 22.0 22
  129.06561 28.0 28
  131.01619 16.0 16
  131.04549 19.0 19
  133.02876 1000.0 999
  134.03358 160.0 160
  135.00975 85.0 85
  135.04147 102.0 102
  136.0063 12.0 12
  136.01149 40.0 40
  137.02502 29.0 29
  137.03058 18.0 18
  139.04608 17.0 17
  141.02539 12.0 12
  142.04425 16.0 16
  143.0468 19.0 19
  143.05307 25.0 25
  145.02396 22.0 22
  145.03024 37.0 37
  145.59393 17.0 17
  146.03537 11.0 11
  146.07326 21.0 21
  147.04031 40.0 40
  147.05258 12.0 12
  148.00313 12.0 12
  148.01518 34.0 34
  149.02632 55.0 55
  151.00223 90.0 90
  151.03786 39.0 39
  152.03963 12.0 12
  153.07076 15.0 15
  155.05266 13.0 13
  157.07265 20.0 20
  158.03488 11.0 11
  158.06151 18.0 18
  159.04076 11.0 11
  161.01514 48.0 48
  161.02744 115.0 115
  162.03268 18.0 18
  163.00314 177.0 177
  163.02896 32.0 32
  163.03636 15.0 15
  163.52853 24.0 24
  164.0126 50.0 50
  165.0181 54.0 54
  169.07018 19.0 19
  171.04076 35.0 35
  173.06482 14.0 14
  175.00388 48.0 48
  175.03964 190.0 190
  175.05919 13.0 13
  176.00887 20.0 20
  176.04536 23.0 23
  176.98714 12.0 12
  177.0155 30.0 30
  177.0247 24.0 24
  183.03809 34.0 34
  184.05284 35.0 35
  185.02594 14.0 14
  185.05858 12.0 12
  187.03955 49.0 49
  187.07663 17.0 17
  188.04427 34.0 34
  189.01274 29.0 29
  189.02419 12.0 12
  189.0513 33.0 33
  189.05782 15.0 15
  190.02086 12.0 12
  192.04366 15.0 15
  194.03287 25.0 25
  195.04698 12.0 12
  196.04591 17.0 17
  196.06107 14.0 14
  197.02315 13.0 13
  197.06142 44.0 44
  198.03339 16.0 16
  198.06573 14.0 14
  199.04102 66.0 66
  201.01534 62.0 62
  201.02367 65.0 65
  203.03224 18.0 18
  203.03979 14.0 14
  203.0811 12.0 12
  209.06433 17.0 17
  210.02968 15.0 15
  210.05482 14.0 14
  210.06989 29.0 29
  211.0334 53.0 53
  211.0453 11.0 11
  212.03751 34.0 34
  212.05202 53.0 53
  213.0188 12.0 12
  213.05064 52.0 52
  214.0209 14.0 14
  214.05382 11.0 11
  215.04752 17.0 17
  219.04626 14.0 14
  222.06424 19.0 19
  225.0495 60.0 60
  226.03566 15.0 15
  227.0321 28.0 28
  227.04243 48.0 48
  227.07285 12.0 12
  228.0457 17.0 17
  229.0528 17.0 17
  230.05521 19.0 19
  231.05247 16.0 16
  235.04196 30.0 30
  236.91734 12.0 12
  237.05296 12.0 12
  239.03934 14.0 14
  240.03954 15.0 15
  241.04964 69.0 69
  242.05717 12.0 12
  243.0363 12.0 12
  248.98943 12.0 12
  251.02054 12.0 12
  251.0334 14.0 14
  253.04463 15.0 15
  253.05885 21.0 21
  254.05061 12.0 12
  255.01808 11.0 11
  255.03279 57.0 57
  255.06952 24.0 24
  256.03275 16.0 16
  266.01303 14.0 14
  268.0184 14.0 14
  269.04501 30.0 30
  270.05734 43.0 43
  280.03235 16.0 16
  281.03586 15.0 15
  282.02261 32.0 32
  283.0556 28.0 28
  284.03137 162.0 162
  285.03455 41.0 41
  286.05093 14.0 14
  287.05057 11.0 11
  295.02899 15.0 15
  296.93765 14.0 14
  297.03384 34.0 34
  297.04459 81.0 81
  298.04837 102.0 102
  299.04825 16.0 16
  309.04489 12.0 12
  310.04669 25.0 25
  327.04926 11.0 11
  349.16507 19.0 19
//