ACCESSION: MSBNK-RIKEN-PR301984
RECORD_TITLE: Luteolin-6-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$NAME: Luteolin-6-C-glucoside
CH$COMPOUND_CLASS: Flavonoid C-glycosides
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O
CH$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/t14-,17-,19+,20-,21+/m1/s1
CH$LINK: INCHIKEY ODBRNZZJSYPIDI-VJXVFPJBSA-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 3.591883
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$SPLASH: splash10-002b-0049000000-340e05cee9afd3444e07
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  103.03915 5.0 5
  109.02543 9.0 9
  137.02608 6.0 6
  163.04265 8.0 8
  178.02478 7.0 7
  203.03281 8.0 8
  230.04555 6.0 6
  243.03046 10.0 10
  243.03868 7.0 7
  257.05783 6.0 6
  283.06274 38.0 38
  284.05722 10.0 10
  286.03751 7.0 7
  286.04953 22.0 22
  287.0564 46.0 46
  288.06036 11.0 11
  297.0752 43.0 43
  298.08957 13.0 13
  298.5499 6.0 6
  298.98788 10.0 10
  299.01407 17.0 17
  299.05597 1000.0 999
  300.02737 17.0 17
  300.05087 79.0 79
  300.06458 84.0 84
  300.0882 7.0 7
  301.02356 5.0 5
  301.06763 17.0 17
  308.55997 6.0 6
  309.08517 8.0 8
  311.05457 69.0 69
  311.08823 7.0 7
  311.10339 10.0 10
  312.09351 7.0 7
  313.05872 10.0 10
  313.07431 11.0 11
  313.0874 5.0 5
  315.0824 7.0 7
  322.0744 9.0 9
  323.06042 6.0 6
  324.0528 15.0 15
  324.06287 7.0 7
  325.0332 35.0 35
  325.07098 270.0 270
  326.05231 7.0 7
  326.08136 37.0 37
  327.05206 6.0 6
  328.95688 6.0 6
  329.03156 18.0 18
  329.06522 537.0 536
  329.93759 5.0 5
  330.06525 60.0 60
  330.08231 40.0 40
  331.05615 10.0 10
  331.07117 6.0 6
  337.05167 6.0 6
  337.08112 19.0 19
  339.052 17.0 17
  339.08588 240.0 240
  340.06696 14.0 14
  340.09198 12.0 12
  341.08893 7.0 7
  342.08624 6.0 6
  347.05371 15.0 15
  349.04337 9.0 9
  349.06497 30.0 30
  350.07214 6.0 6
  351.04532 5.0 5
  352.07648 9.0 9
  353.04843 38.0 38
  353.06778 227.0 227
  354.07196 46.0 46
  365.00455 6.0 6
  365.05817 57.0 57
  365.07648 49.0 49
  366.0481 9.0 9
  366.06924 39.0 39
  366.08795 15.0 15
  367.06097 13.0 13
  367.08234 37.0 37
  368.09656 9.0 9
  377.00699 6.0 6
  377.02524 7.0 7
  377.06445 75.0 75
  377.08609 22.0 22
  378.05325 9.0 9
  378.0719 16.0 16
  378.08221 6.0 6
  379.0614 6.0 6
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  383.06778 15.0 15
  395.07129 33.0 33
  395.08945 21.0 21
  396.06973 20.0 20
  396.08157 10.0 10
  413.07718 21.0 21
  415.08777 5.0 5
//