ACCESSION: MSBNK-RIKEN-PR302269
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$SPLASH: splash10-00kr-4900000000-01b6f6d7ac3dbe568306
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  63.0249 151.0 151
  67.01936 294.0 294
  68.99687 350.0 350
  69.00615 46.0 46
  69.02901 60.0 60
  69.03433 82.0 82
  69.32458 35.0 35
  75.02226 30.0 30
  75.90524 32.0 32
  77.04027 299.0 299
  81.03233 242.0 242
  83.00492 67.0 67
  84.0127 65.0 65
  87.02254 82.0 82
  88.01857 65.0 65
  89.02457 67.0 67
  89.03936 1000.0 999
  90.03629 103.0 103
  91.05192 35.0 35
  92.05616 53.0 53
  97.03118 32.0 32
  99.02529 35.0 35
  99.03341 33.0 33
  101.02837 54.0 54
  101.04056 53.0 53
  108.01685 42.0 42
  109.02698 184.0 184
  111.02964 46.0 46
  114.04432 100.0 100
  115.01442 56.0 56
  115.03907 30.0 30
  115.04931 60.0 60
  115.05529 250.0 250
  117.03162 123.0 123
  117.03951 58.0 58
  118.00768 35.0 35
  118.02979 102.0 102
  119.85185 56.0 56
  125.02636 39.0 39
  126.04059 56.0 56
  127.03246 70.0 70
  127.04561 126.0 126
  127.05838 84.0 84
  128.06033 366.0 366
  128.0773 44.0 44
  129.03418 65.0 65
  129.06787 95.0 95
  129.68948 35.0 35
  132.06195 32.0 32
  133.02718 186.0 186
  133.06331 33.0 33
  135.00484 44.0 44
  135.04343 268.0 268
  136.04883 58.0 58
  137.02222 89.0 89
  137.04663 49.0 49
  139.05457 389.0 389
  140.05775 133.0 133
  140.06656 35.0 35
  143.01007 114.0 114
  143.01488 40.0 40
  144.05353 40.0 40
  147.04089 79.0 79
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  153.01608 646.0 645
  153.02371 233.0 233
  153.04063 60.0 60
  157.02299 37.0 37
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  158.0657 30.0 30
  159.05016 47.0 47
  161.01886 182.0 182
  161.02972 119.0 119
  165.00842 58.0 58
  165.03442 79.0 79
  166.04405 61.0 61
  167.02861 82.0 82
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  171.03966 105.0 105
  171.04836 187.0 187
  172.04529 35.0 35
  181.01935 47.0 47
  184.05469 86.0 86
  185.05447 58.0 58
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  186.07571 42.0 42
  195.0463 84.0 84
  195.05742 77.0 77
  212.05322 63.0 63
  213.05443 58.0 58
  230.06964 44.0 44
  258.0589 56.0 56
  260.05032 42.0 42
//