ACCESSION: MSBNK-RIKEN-PR310942
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: Annotation level-1

CH$NAME: Luteolin
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C₁₅H₁₀O₆
CH$EXACT_MASS: 286.239
CH$SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C(O)=C3
CH$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 5.34
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 287.05501

PK$SPLASH: splash10-000i-0290000000-97f5cda1371852637ec7
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
  67.01116 25.0 1
  67.01598 22.0 1
  68.0184 29.0 1
  68.9956 52.0 2
  70.04038 41.0 2
  89.04136 92.0 4
  98.01253 29.0 1
  105.03528 27.0 1
  105.6631 17.0 1
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  109.02966 42.0 2
  111.00628 98.0 5
  111.04591 35.0 2
  115.0217 30.0 1
  115.05624 33.0 2
  116.92171 23.0 1
  117.03256 359.0 17
  117.07169 17.0 1
  123.04203 39.0 2
  125.02454 22.0 1
  128.05353 39.0 2
  128.06258 40.0 2
  135.02975 40.0 2
  135.04218 540.0 25
  136.01649 23.0 1
  136.18112 19.0 1
  137.01939 93.0 4
  138.01866 24.0 1
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  143.00049 19.0 1
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  148.0137 20.0 1
  152.98637 28.0 1
  152.99944 42.0 2
  153.01729 2016.0 95
  153.02356 650.0 31
  153.24457 17.0 1
  154.0276 60.0 3
  157.024 25.0 1
  157.0509 29.0 1
  157.06161 66.0 3
  159.04678 22.0 1
  161.02525 317.0 15
  161.97664 20.0 1
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  167.04984 76.0 4
  170.06348 20.0 1
  171.03369 32.0 2
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  173.04305 18.0 1
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  213.05069 78.0 4
  219.05104 18.0 1
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  266.33173 20.0 1
  269.00473 32.0 2
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  269.06192 24.0 1
  276.22806 22.0 1
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  286.96515 29.0 1
  286.99271 17.0 1
  287.01407 149.0 7
  287.05466 21250.0 999
  287.10529 96.0 5
  287.17538 18.0 1
//