ACCESSION: MSBNK-RIKEN-PR302022
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$SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
CH$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 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 4.089
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$SPLASH: splash10-000i-0590000000-8e217fbaddddcfb73b08
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  66.98415 6.0 6
  67.0191 18.0 18
  68.02261 9.0 9
  68.98222 11.0 11
  68.99567 12.0 12
  81.03083 7.0 7
  85.02869 10.0 10
  89.03667 15.0 15
  107.04995 5.0 5
  107.05616 8.0 8
  109.03337 14.0 14
  111.00077 15.0 15
  111.04581 5.0 5
  115.05302 17.0 17
  117.01908 5.0 5
  117.03215 44.0 44
  123.9976 10.0 10
  128.0584 10.0 10
  130.07863 5.0 5
  135.00697 8.0 8
  135.04535 112.0 112
  136.04581 17.0 17
  137.00862 17.0 17
  137.0219 24.0 24
  137.03276 10.0 10
  139.05223 9.0 9
  151.03888 5.0 5
  153.01791 457.0 457
  154.00862 6.0 6
  154.6743 5.0 5
  155.02826 5.0 5
  161.0238 31.0 31
  167.04492 12.0 12
  169.05841 7.0 7
  170.03188 9.0 9
  177.0549 7.0 7
  179.03723 15.0 15
  182.77441 7.0 7
  185.00966 5.0 5
  185.06653 20.0 20
  196.33646 8.0 8
  197.06065 7.0 7
  202.048 5.0 5
  203.03526 6.0 6
  213.04684 6.0 6
  213.05566 7.0 7
  213.06918 7.0 7
  213.33116 10.0 10
  218.06276 5.0 5
  219.03328 5.0 5
  219.05757 8.0 8
  222.11787 5.0 5
  222.35585 9.0 9
  230.0551 8.0 8
  231.0563 14.0 14
  231.07249 14.0 14
  240.04477 6.0 6
  241.03947 13.0 13
  241.04906 53.0 53
  241.07144 8.0 8
  243.44438 8.0 8
  245.04846 14.0 14
  245.06427 5.0 5
  257.03159 6.0 6
  257.33014 5.0 5
  258.04996 5.0 5
  258.06052 7.0 7
  259.06522 9.0 9
  269.02087 5.0 5
  269.05789 8.0 8
  286.75308 6.0 6
  287.00739 6.0 6
  287.05518 1000.0 999
  287.11761 10.0 10
  288.03116 10.0 10
  288.05859 181.0 181
  288.07587 8.0 8
  289.05942 30.0 30
  289.07239 9.0 9
  433.51962 12.0 12
//