ACCESSION: MSBNK-RIKEN-PR309275
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-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: Annotation level-1

CH$NAME: Luteolin-4'-O-glucoside
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
CH$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/t16-,18-,19+,20-,21-/m1/s1
CH$LINK: INCHIKEY UHNXUSWGOJMEFO-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 4.47
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 447.09328

PK$SPLASH: splash10-000i-0090100000-895bd726446bf7b429a2
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  105.03133 20.0 2
  107.01506 27.0 2
  133.02777 261.0 22
  134.02853 21.0 2
  135.03035 18.0 2
  137.22452 23.0 2
  141.51636 27.0 2
  147.04433 35.0 3
  148.44595 20.0 2
  150.99545 150.0 13
  151.00806 108.0 9
  152.00276 55.0 5
  152.7552 30.0 3
  153.01112 23.0 2
  155.04269 22.0 2
  171.04662 19.0 2
  173.05086 19.0 2
  173.05908 27.0 2
  175.03514 74.0 6
  175.04335 134.0 11
  177.01936 20.0 2
  177.04796 36.0 3
  187.04057 51.0 4
  196.19527 39.0 3
  196.32727 19.0 2
  196.76834 25.0 2
  197.0589 47.0 4
  198.03268 42.0 4
  199.0349 141.0 12
  199.04468 72.0 6
  200.04178 47.0 4
  201.01929 28.0 2
  202.01588 38.0 3
  203.02667 26.0 2
  212.38182 19.0 2
  213.04742 23.0 2
  213.062 31.0 3
  215.02892 25.0 2
  217.05124 27.0 2
  218.05862 30.0 3
  219.61064 29.0 2
  227.03302 55.0 5
  239.04741 26.0 2
  241.0497 94.0 8
  242.05023 26.0 2
  257.0423 22.0 2
  258.04172 38.0 3
  267.02945 18.0 2
  281.10071 18.0 2
  281.74164 41.0 3
  284.01953 34.0 3
  284.02969 24.0 2
  285.0387 11946.0 999
  286.04202 2116.0 177
  286.99777 49.0 4
  287.04483 340.0 28
  327.04129 41.0 3
  413.10495 20.0 2
  447.09167 1765.0 148
  447.12241 23.0 2
//