ACCESSION: MSBNK-RIKEN-PR302264
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$SPLASH: splash10-0f79-0980000000-6a30dc7fd095884c30af
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  67.02007 25.0 25
  68.99553 25.0 25
  68.99995 10.0 10
  77.03274 6.0 6
  89.0393 25.0 25
  95.04933 5.0 5
  107.04883 14.0 14
  109.02779 21.0 21
  111.01074 19.0 19
  115.0497 9.0 9
  115.0587 5.0 5
  117.03096 34.0 34
  117.0394 15.0 15
  118.03289 7.0 7
  124.04957 6.0 6
  125.02931 12.0 12
  129.06921 8.0 8
  131.05333 6.0 6
  135.04399 227.0 227
  136.04457 12.0 12
  137.02196 70.0 70
  139.05809 5.0 5
  147.03221 6.0 6
  153.0179 709.0 708
  154.02292 35.0 35
  155.04471 5.0 5
  157.06427 9.0 9
  161.02316 59.0 59
  163.03778 5.0 5
  171.03896 9.0 9
  171.05333 8.0 8
  179.02318 14.0 14
  179.03368 20.0 20
  185.04837 6.0 6
  185.05969 24.0 24
  189.05057 6.0 6
  195.04683 13.0 13
  203.03325 6.0 6
  203.06523 8.0 8
  212.0574 13.0 13
  213.05276 29.0 29
  219.06464 9.0 9
  227.0471 6.0 6
  229.05031 6.0 6
  230.06026 6.0 6
  241.00255 6.0 6
  241.03918 31.0 31
  241.05031 64.0 64
  242.04045 9.0 9
  242.05536 15.0 15
  245.04424 13.0 13
  245.06165 11.0 11
  258.05432 7.0 7
  259.04901 6.0 6
  269.04037 55.0 55
  269.05161 24.0 24
  270.05334 14.0 14
  286.99387 6.0 6
  287.01526 22.0 22
  287.05466 1000.0 999
//