ACCESSION: MSBNK-RIKEN-PR304058
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$SPLASH: splash10-00di-0890000000-3bdbc13810a8331c05f8
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  68.99741 17.0 17
  95.01096 12.0 12
  103.03345 6.0 6
  105.03145 5.0 5
  109.02796 9.0 9
  110.04279 5.0 5
  111.00687 8.0 8
  113.03893 7.0 7
  115.05189 36.0 36
  115.06135 8.0 8
  117.07275 6.0 6
  127.0463 6.0 6
  127.05251 20.0 20
  127.06239 12.0 12
  128.0627 18.0 18
  129.06818 15.0 15
  131.04617 14.0 14
  137.02298 45.0 45
  137.03091 7.0 7
  138.0244 5.0 5
  141.06862 108.0 108
  142.07593 24.0 24
  145.06361 14.0 14
  145.07227 10.0 10
  147.04471 10.0 10
  150.03279 23.0 23
  151.05164 29.0 29
  151.13429 5.0 5
  152.06493 14.0 14
  155.04288 37.0 37
  155.05576 31.0 31
  156.06239 8.0 8
  157.0675 19.0 19
  159.04358 40.0 40
  159.08249 6.0 6
  161.02513 11.0 11
  161.05855 6.0 6
  163.04004 6.0 6
  168.0538 15.0 15
  169.06448 68.0 68
  170.07077 20.0 20
  173.0526 21.0 21
  173.0621 98.0 98
  174.06483 8.0 8
  179.04575 25.0 25
  180.05075 7.0 7
  181.06145 14.0 14
  182.06232 6.0 6
  183.04118 37.0 37
  183.05025 24.0 24
  184.0518 7.0 7
  185.05202 7.0 7
  187.03958 190.0 190
  187.07649 13.0 13
  188.03738 20.0 20
  188.05115 11.0 11
  197.06068 171.0 171
  198.06577 30.0 30
  200.05365 11.0 11
  201.03392 5.0 5
  201.05772 18.0 18
  202.05763 8.0 8
  202.07394 7.0 7
  203.06834 6.0 6
  203.07802 18.0 18
  204.07443 5.0 5
  208.04758 9.0 9
  209.06795 5.0 5
  211.0406 34.0 34
  213.05768 6.0 6
  215.07545 11.0 11
  224.05396 6.0 6
  225.05177 138.0 138
  225.06613 17.0 17
  226.0524 6.0 6
  226.06158 10.0 10
  229.04854 50.0 50
  230.056 11.0 11
  242.05656 17.0 17
  243.06122 18.0 18
  243.07526 15.0 15
  253.04355 34.0 34
  253.05173 81.0 81
  254.05255 15.0 15
  270.06058 7.0 7
  271.06064 1000.0 999
//