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MassBank Record: PR305765

Luteolin-4'-O-glucoside; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR305765
RECORD_TITLE: Luteolin-4'-O-glucoside; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$NAME: Luteolin-4'-O-glucoside
CH$COMPOUND_CLASS: Flavonoid O-glycosides
CH$FORMULA: C21H20O11
CH$EXACT_MASS: 448.38
CH$SMILES: OCC1OC(OC2=C(O)C=C(C=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2
CH$LINK: INCHIKEY UHNXUSWGOJMEFO-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 4.467
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$SPLASH: splash10-001i-0920000000-7c4e5ecf177082671fef
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  63.01703 8.0 8
  63.02186 14.0 14
  64.99992 8.0 8
  65.03614 9.0 9
  77.03863 16.0 16
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  85.91071 9.0 9
  95.01266 11.0 11
  103.82845 8.0 8
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  107.01258 126.0 126
  116.05737 12.0 12
  121.0246 43.0 43
  127.05248 8.0 8
  127.0635 13.0 13
  132.02014 20.0 20
  133.02721 1000.0 999
  134.03 58.0 58
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  143.04681 33.0 33
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  151.04892 8.0 8
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  213.14015 8.0 8
  214.02513 22.0 22
  215.03088 33.0 33
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  267.02988 23.0 23
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  285.04041 301.0 301
  286.02637 10.0 10
  286.04526 37.0 37
  287.02972 9.0 9
//

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