ACCESSION: MSBNK-RIKEN-PR304052
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$SPLASH: splash10-014i-0900000000-65f7272a5d36ce0901cf
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  68.98216 26.0 26
  68.99651 42.0 42
  70.00384 21.0 21
  77.04111 116.0 116
  77.04472 40.0 40
  78.04283 24.0 24
  79.26249 21.0 21
  89.03416 23.0 23
  91.04862 24.0 24
  91.05413 22.0 22
  93.00011 22.0 22
  94.86717 31.0 31
  99.01855 22.0 22
  101.04099 27.0 27
  102.04269 22.0 22
  104.06158 31.0 31
  105.03481 28.0 28
  109.02769 24.0 24
  113.02872 62.0 62
  113.03671 262.0 262
  115.05466 1000.0 999
  115.63087 23.0 23
  116.04406 56.0 56
  116.06339 109.0 109
  117.05202 24.0 24
  117.07317 24.0 24
  121.02138 29.0 29
  126.04302 23.0 23
  126.04818 22.0 22
  127.05018 167.0 167
  127.05824 90.0 90
  128.05194 29.0 29
  128.06242 108.0 108
  128.07216 22.0 22
  129.02785 22.0 22
  130.04382 24.0 24
  131.04668 42.0 42
  131.05286 100.0 100
  137.02524 50.0 50
  138.05104 24.0 24
  139.03893 22.0 22
  139.05264 86.0 86
  140.05226 31.0 31
  140.06393 112.0 112
  141.03535 108.0 108
  141.06216 104.0 104
  141.07043 166.0 166
  143.04556 21.0 21
  147.03987 120.0 120
  150.03287 31.0 31
  150.04054 28.0 28
  150.04607 34.0 34
  151.05066 249.0 249
  152.05827 56.0 56
  152.06622 70.0 70
  153.07101 23.0 23
  155.04793 46.0 46
  157.06631 43.0 43
  159.04424 57.0 57
  160.04514 106.0 106
  161.02698 33.0 33
  163.03854 24.0 24
  163.04631 21.0 21
  168.06105 60.0 60
  169.06702 49.0 49
  170.03648 27.0 27
  175.05569 35.0 35
  179.04019 23.0 23
  179.05531 87.0 87
  180.06017 23.0 23
  187.04324 31.0 31
  195.05154 29.0 29
  196.03598 29.0 29
  198.07349 28.0 28
  213.04918 37.0 37
  215.08078 22.0 22
  224.04868 24.0 24
  242.06061 24.0 24
  271.07126 26.0 26
//