ACCESSION: MSBNK-RIKEN-PR304042
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$SPLASH: splash10-00di-0890000000-4bc7fa5bc16a7067c3c2
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  68.99342 10.0 10
  68.99828 9.0 9
  105.02779 9.0 9
  110.02502 6.0 6
  115.05519 92.0 92
  115.35497 8.0 8
  116.06435 5.0 5
  117.06689 7.0 7
  117.0713 18.0 18
  121.0244 6.0 6
  127.05481 19.0 19
  128.05956 9.0 9
  129.06908 15.0 15
  131.04451 12.0 12
  131.05058 21.0 21
  131.08368 10.0 10
  137.02385 34.0 34
  138.02528 12.0 12
  139.05341 6.0 6
  141.03151 6.0 6
  141.05849 7.0 7
  141.06836 76.0 76
  141.07489 60.0 60
  142.07076 10.0 10
  143.04723 10.0 10
  144.05933 8.0 8
  145.06958 8.0 8
  146.06847 5.0 5
  147.04968 5.0 5
  149.02104 6.0 6
  150.02484 6.0 6
  150.03224 12.0 12
  151.03694 13.0 13
  151.05128 7.0 7
  151.05797 7.0 7
  152.06354 5.0 5
  155.01939 6.0 6
  155.04796 53.0 53
  155.05536 30.0 30
  157.06227 11.0 11
  159.03445 16.0 16
  159.04402 29.0 29
  160.04716 8.0 8
  168.06725 5.0 5
  169.05962 37.0 37
  169.06573 56.0 56
  169.07533 9.0 9
  170.07306 14.0 14
  170.94342 7.0 7
  172.05154 7.0 7
  173.02901 8.0 8
  173.05753 95.0 95
  173.06859 17.0 17
  174.06647 9.0 9
  174.7588 5.0 5
  179.05356 40.0 40
  180.05774 7.0 7
  183.03398 8.0 8
  183.04379 20.0 20
  184.05032 10.0 10
  187.03926 176.0 176
  188.04449 19.0 19
  190.04437 5.0 5
  197.05885 138.0 138
  198.06818 21.0 21
  200.04272 7.0 7
  201.05885 15.0 15
  203.06688 6.0 6
  207.03433 6.0 6
  207.05547 7.0 7
  211.03902 39.0 39
  213.05247 7.0 7
  215.0764 21.0 21
  216.07774 6.0 6
  217.05394 8.0 8
  224.04639 7.0 7
  225.05396 126.0 126
  226.06265 17.0 17
  226.07564 8.0 8
  229.05083 54.0 54
  229.06143 12.0 12
  230.04234 8.0 8
  230.06319 12.0 12
  242.05629 11.0 11
  243.0533 11.0 11
  243.07703 15.0 15
  253.04945 74.0 74
  254.05563 21.0 21
  270.05576 7.0 7
  271.02634 8.0 8
  271.06113 1000.0 999
//