ACCESSION: MSBNK-RIKEN-PR305582
RECORD_TITLE: Luteolin-7-O-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$NAME: Luteolin-7-O-glucoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
CH$LINK: INCHIKEY PEFNSGRTCBGNAN-QNDFHXLGSA-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 4.068067
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$SPLASH: splash10-053r-0890000000-3b1c759d7b87ad219a5a
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
  62.28825 15.0 15
  63.02452 146.0 146
  64.0246 16.0 16
  65.00284 19.0 19
  79.02671 28.0 28
  83.00738 15.0 15
  84.77352 15.0 15
  94.0087 20.0 20
  106.00085 20.0 20
  107.01273 336.0 336
  108.01736 24.0 24
  108.02639 25.0 25
  109.03251 26.0 26
  115.05624 15.0 15
  121.02776 26.0 26
  122.01282 18.0 18
  123.00605 31.0 31
  131.00179 23.0 23
  131.0098 26.0 26
  132.02309 15.0 15
  133.02113 66.0 66
  133.02928 268.0 268
  134.02428 45.0 45
  134.03696 15.0 15
  134.04369 24.0 24
  135.04387 21.0 21
  136.01434 16.0 16
  136.04062 36.0 36
  141.03096 27.0 27
  144.02039 17.0 17
  145.04071 20.0 20
  145.06339 21.0 21
  145.89905 15.0 15
  148.0145 89.0 89
  149.02319 23.0 23
  149.03098 26.0 26
  149.06261 19.0 19
  149.99263 42.0 42
  149.9995 18.0 18
  150.02678 21.0 21
  150.99368 84.0 84
  151.00493 179.0 179
  152.01047 22.0 22
  155.05371 57.0 57
  159.03622 31.0 31
  159.04608 21.0 21
  161.0231 21.0 21
  169.06642 27.0 27
  170.04482 29.0 29
  171.04611 83.0 83
  172.05295 39.0 39
  174.03171 66.0 66
  175.03224 34.0 34
  175.03893 45.0 45
  175.04935 19.0 19
  177.0094 18.0 18
  177.01891 26.0 26
  179.05302 24.0 24
  181.02104 23.0 23
  183.04152 124.0 124
  183.0549 37.0 37
  184.05434 45.0 45
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  185.06314 19.0 19
  187.03726 55.0 55
  187.048 18.0 18
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  194.30544 17.0 17
  195.04231 39.0 39
  196.04614 30.0 30
  197.02701 17.0 17
  198.03191 34.0 34
  199.03773 130.0 130
  199.21571 23.0 23
  200.04749 69.0 69
  201.05748 45.0 45
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  210.02945 19.0 19
  211.02727 18.0 18
  211.04086 72.0 72
  211.05185 21.0 21
  212.04175 23.0 23
  212.05045 25.0 25
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  214.01999 25.0 25
  215.02797 18.0 18
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  217.05185 25.0 25
  217.866 18.0 18
  218.0491 15.0 15
  227.02829 215.0 215
  227.04012 39.0 39
  228.03384 70.0 70
  228.35861 21.0 21
  238.88643 23.0 23
  239.03514 37.0 37
  240.033 30.0 30
  240.04178 74.0 74
  241.04134 25.0 25
  242.01192 29.0 29
  255.01451 37.0 37
  255.03181 193.0 193
  256.02142 21.0 21
  256.03885 180.0 180
  256.05753 39.0 39
  257.04471 40.0 40
  259.04868 17.0 17
  268.02667 27.0 27
  283.01788 95.0 95
  283.035 24.0 24
  284.03268 1000.0 999
  284.06003 15.0 15
  285.02429 55.0 55
  285.04245 239.0 239
  286.02509 18.0 18
  286.0484 44.0 44
  297.04831 18.0 18
  385.10593 24.0 24
//