ACCESSION: MSBNK-RIKEN-PR302224
RECORD_TITLE: Luteolin; 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$NAME: Luteolin
CH$COMPOUND_CLASS: Flavones
CH$FORMULA: C₁₅H₁₀O₆
CH$EXACT_MASS: 286.239
CH$SMILES: OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1
CH$IUPAC: InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
CH$LINK: INCHIKEY IQPNAANSBPBGFQ-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 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 5.335383
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 287.0550145

PK$SPLASH: splash10-000i-0980000000-afb02efb9ef92ab4b1f1
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  67.01895 19.0 19
  68.99137 7.0 7
  68.99664 18.0 18
  79.05277 7.0 7
  89.04025 20.0 20
  97.02769 6.0 6
  107.05076 11.0 11
  111.00669 22.0 22
  111.99563 6.0 6
  115.05579 9.0 9
  117.03362 48.0 48
  118.03809 6.0 6
  128.05814 7.0 7
  129.06802 10.0 10
  129.08087 6.0 6
  135.01115 13.0 13
  135.04456 182.0 182
  136.0361 15.0 15
  137.02455 49.0 49
  140.84039 6.0 6
  141.06734 6.0 6
  143.04781 5.0 5
  144.05074 8.0 8
  147.04346 11.0 11
  153.01814 581.0 580
  154.0209 40.0 40
  154.02599 19.0 19
  155.02161 7.0 7
  156.03127 5.0 5
  157.06477 16.0 16
  161.02319 84.0 84
  162.02957 11.0 11
  171.04686 13.0 13
  179.03189 43.0 43
  185.06108 17.0 17
  189.05231 8.0 8
  195.0415 8.0 8
  199.04102 9.0 9
  201.06346 9.0 9
  203.02293 10.0 10
  203.03908 10.0 10
  203.07138 7.0 7
  212.03828 5.0 5
  212.05009 6.0 6
  213.0497 18.0 18
  213.0611 6.0 6
  218.06168 7.0 7
  223.03548 10.0 10
  224.03154 7.0 7
  241.04688 76.0 76
  242.06659 11.0 11
  245.04788 7.0 7
  258.05865 8.0 8
  259.05426 7.0 7
  269.03867 43.0 43
  270.04379 9.0 9
  286.81369 6.0 6
  287.02448 15.0 15
  287.05469 1000.0 999
//