ACCESSION: MSBNK-RIKEN-PR302244
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$SPLASH: splash10-0f79-0890000000-d38284c2cc486b720221
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  67.0166 21.0 21
  67.02232 5.0 5
  68.99811 14.0 14
  107.00669 5.0 5
  107.05118 8.0 8
  109.03111 5.0 5
  111.00835 23.0 23
  111.04291 6.0 6
  117.034 62.0 62
  117.06635 5.0 5
  125.01717 6.0 6
  125.02602 6.0 6
  128.06874 6.0 6
  135.0434 204.0 204
  136.0451 14.0 14
  137.01318 9.0 9
  137.0242 64.0 64
  138.02716 8.0 8
  139.06097 6.0 6
  147.04285 13.0 13
  152.9902 13.0 13
  153.01823 639.0 638
  154.01404 6.0 6
  154.02351 34.0 34
  157.06598 12.0 12
  161.02333 62.0 62
  162.02641 16.0 16
  171.04347 15.0 15
  177.0612 5.0 5
  179.03436 22.0 22
  185.05692 8.0 8
  192.25739 5.0 5
  201.0511 7.0 7
  203.03645 6.0 6
  212.04941 10.0 10
  213.04984 25.0 25
  213.05952 9.0 9
  219.06244 13.0 13
  227.03633 5.0 5
  231.06628 9.0 9
  241.04715 65.0 65
  241.06682 9.0 9
  242.0446 5.0 5
  242.05722 9.0 9
  242.06541 5.0 5
  245.03616 8.0 8
  245.04524 7.0 7
  258.05899 8.0 8
  259.05371 7.0 7
  269.02859 10.0 10
  269.04471 48.0 48
  270.04419 5.0 5
  286.9906 6.0 6
  287.01352 8.0 8
  287.03241 12.0 12
  287.05569 1000.0 999
//