ACCESSION: MSBNK-RIKEN-PR308082
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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.586583
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 269.04554694783

PK$SPLASH: splash10-053r-0930000000-8ab035e738b1c133b96f
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  95.01466 74.0 74
  127.0545 99.0 99
  130.04338 79.0 79
  131.58441 74.0 74
  132.01775 95.0 95
  133.02972 1000.0 999
  144.04863 83.0 83
  154.04715 87.0 87
  154.24242 116.0 116
  155.05215 343.0 343
  156.05634 95.0 95
  157.0228 107.0 107
  159.04131 174.0 174
  159.04947 248.0 248
  169.03006 124.0 124
  169.06187 161.0 161
  171.04649 165.0 165
  171.07619 87.0 87
  173.05882 83.0 83
  174.03725 99.0 99
  178.0519 74.0 74
  179.04347 79.0 79
  180.0542 74.0 74
  182.03372 99.0 99
  182.04221 174.0 174
  183.03482 87.0 87
  183.05327 157.0 157
  186.5529 74.0 74
  196.06578 74.0 74
  199.04317 165.0 165
  200.0484 186.0 186
  207.03369 112.0 112
  208.05128 252.0 252
  211.03209 83.0 83
  211.05103 112.0 112
  213.06143 74.0 74
  224.04912 236.0 236
  224.05595 87.0 87
  225.04733 74.0 74
  226.01851 79.0 79
  226.05569 79.0 79
  237.02303 95.0 95
  241.05342 74.0 74
  269.03284 74.0 74
//