ACCESSION: MSBNK-RIKEN-PR308096
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$SPLASH: splash10-001i-0930000000-268589890975160bc706
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  79.65084 55.0 55
  89.04017 70.0 70
  105.03465 58.0 58
  105.0394 70.0 70
  108.0227 55.0 55
  127.05314 76.0 76
  133.02788 1000.0 999
  142.04562 92.0 92
  154.03383 58.0 58
  157.07301 76.0 76
  159.04276 183.0 183
  160.04646 61.0 61
  167.04773 125.0 125
  167.16507 55.0 55
  169.05745 52.0 52
  169.0647 58.0 58
  171.03902 61.0 61
  172.05257 131.0 131
  173.05019 61.0 61
  173.06189 61.0 61
  174.0632 58.0 58
  175.03728 58.0 58
  179.04364 64.0 64
  180.0529 55.0 55
  180.06203 61.0 61
  182.0296 122.0 122
  182.03876 413.0 413
  183.02866 80.0 80
  183.03838 61.0 61
  183.04958 61.0 61
  183.10803 80.0 80
  184.05528 61.0 61
  185.05594 141.0 141
  185.06496 83.0 83
  187.03648 76.0 76
  195.04114 159.0 159
  196.05696 125.0 125
  197.01906 138.0 138
  197.03415 104.0 104
  197.04878 64.0 64
  197.06181 190.0 190
  197.82881 61.0 61
  198.03325 183.0 183
  199.03712 55.0 55
  201.0562 330.0 330
  206.02774 58.0 58
  206.03682 55.0 55
  208.05716 73.0 73
  211.03857 67.0 67
  212.05367 64.0 64
  224.03989 61.0 61
  226.0152 92.0 92
  226.02341 199.0 199
  226.03583 61.0 61
  227.02682 61.0 61
  238.0262 70.0 70
  239.03519 55.0 55
  242.02206 58.0 58
  268.03201 64.0 64
  269.04541 309.0 309
//