ACCESSION: MSBNK-RIKEN-PR310928
RECORD_TITLE: Flavonol base + 3O, O-Hex, O-coumaroyl; 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: Annotation level-3

CH$NAME: Flavonol base + 3O, O-Hex, O-coumaroyl
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₃₀H₂₆O₁₃
CH$EXACT_MASS: 594.525
CH$SMILES: O=C(OC2=CC(O)=C3C(=O)C(OC1OC(CO)C(O)C(O)C1(O))=C(OC3(=C2))C4=CC=C(O)C=C4)C=CC5=CC=C(O)C=C5
CH$IUPAC: InChI=1S/C30H26O13/c31-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(40-22(35)10-3-14-1-6-16(32)7-2-14)12-20(23)41-28(29)15-4-8-17(33)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2
CH$LINK: INCHIKEY CAHLQXBTMALBQE-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 2.35
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 595.1447

PK$SPLASH: splash10-0002-0290170000-043373d2f6763aff0192
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  127.034 19.0 110
  147.03679 19.0 110
  179.0365 21.0 121
  213.0477 19.0 110
  241.06107 20.0 115
  257.04413 46.0 266
  257.05594 25.0 144
  263.0524 18.0 104
  265.06335 20.0 115
  273.08163 20.0 115
  287.05542 21.0 121
  288.03122 19.0 110
  292.08685 18.0 104
  299.06052 19.0 110
  426.08124 20.0 115
  433.08978 17.0 98
  442.76758 17.0 98
  576.10382 17.0 98
  595.10437 25.0 144
  595.1405 173.0 999
//