ACCESSION: MSBNK-RIKEN-PR304050
RECORD_TITLE: Luteolinidin; 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$NAME: Luteolinidin
CH$COMPOUND_CLASS: 7-hydroxyflavonoids
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.24
CH$SMILES: OC1=CC(O)=C2C=CC(=[O+]C2=C1)C1=CC([O-])=C(O)C=C1
CH$IUPAC: InChI=1S/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7H,(H3-,16,17,18,19)
CH$LINK: INCHIKEY GDNIGMNXEKGFIP-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 3.598017
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 271.0600999

PK$SPLASH: splash10-00di-0790000000-e5e07f55b62e9b641fac
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  68.99862 12.0 12
  69.99873 7.0 7
  79.02074 6.0 6
  109.0229 12.0 12
  109.03014 14.0 14
  113.03673 8.0 8
  115.04957 18.0 18
  115.05466 38.0 38
  118.08645 6.0 6
  127.0555 14.0 14
  128.05385 5.0 5
  128.06133 7.0 7
  129.0692 7.0 7
  131.04887 24.0 24
  137.01602 11.0 11
  137.02512 49.0 49
  139.05736 11.0 11
  141.07152 92.0 92
  142.0645 7.0 7
  142.07225 16.0 16
  145.0625 10.0 10
  150.03595 11.0 11
  151.05441 17.0 17
  152.05591 7.0 7
  155.04605 51.0 51
  155.05588 18.0 18
  156.02129 7.0 7
  156.05138 13.0 13
  157.067 13.0 13
  159.03899 14.0 14
  159.04588 40.0 40
  160.04291 9.0 9
  160.08549 8.0 8
  161.05891 6.0 6
  163.03691 11.0 11
  167.04599 6.0 6
  167.05415 6.0 6
  168.04691 12.0 12
  168.07184 6.0 6
  169.06804 90.0 90
  171.04422 9.0 9
  173.05141 25.0 25
  173.06139 86.0 86
  174.05629 6.0 6
  174.06519 19.0 19
  175.06799 7.0 7
  179.04332 9.0 9
  179.04959 21.0 21
  181.05772 6.0 6
  183.0396 15.0 15
  183.04887 16.0 16
  187.02335 7.0 7
  187.03928 210.0 210
  188.03384 9.0 9
  188.0489 6.0 6
  196.05817 6.0 6
  197.04671 19.0 19
  197.06068 124.0 124
  197.07716 7.0 7
  199.07031 5.0 5
  200.0414 7.0 7
  200.05402 9.0 9
  201.04698 18.0 18
  202.06149 11.0 11
  203.06967 13.0 13
  207.04904 17.0 17
  211.03627 14.0 14
  211.04523 22.0 22
  215.06859 23.0 23
  224.04939 7.0 7
  225.05351 116.0 116
  225.06694 17.0 17
  226.06253 14.0 14
  228.04633 8.0 8
  229.03963 19.0 19
  229.05609 50.0 50
  230.05386 8.0 8
  235.04042 6.0 6
  242.05827 21.0 21
  243.06393 22.0 22
  243.07646 6.0 6
  244.06474 10.0 10
  253.04788 83.0 83
  253.07188 14.0 14
  254.0556 19.0 19
  270.05173 7.0 7
  271.01678 11.0 11
  271.0296 6.0 6
  271.06 1000.0 999
//