ACCESSION: MSBNK-RIKEN-PR311009
RECORD_TITLE: Flavonol base + 6O, O-MalonylHex; 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$NAME: Flavonol base + 6O, O-MalonylHex
CH$COMPOUND_CLASS: Flavanol O-glycosides
CH$FORMULA: C₂₄H₂₂O₁₆
CH$EXACT_MASS: 566.424
CH$SMILES: O=C(O)CC(=O)OCC4OC(OC=1C(=O)C=3C(O)=CC(O)=CC=3(OC=1C2=CC(O)=C(O)C=C2(O)))C(O)C(O)C4(O)
CH$IUPAC: InChI=1S/C24H22O16/c25-7-1-12(29)17-13(2-7)38-22(8-3-10(27)11(28)4-9(8)26)23(19(17)34)40-24-21(36)20(35)18(33)14(39-24)6-37-16(32)5-15(30)31/h1-4,14,18,20-21,24-29,33,35-36H,5-6H2,(H,30,31)
CH$LINK: INCHIKEY HPUSNSBFKNJRQA-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 3.88
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 567.0998

PK$SPLASH: splash10-014i-1109020000-3c5ebbad74db6c541b5e
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  53.03283 23.0 22
  85.02155 25.0 24
  85.02764 27.0 26
  85.03322 25.0 24
  87.00584 25.0 24
  97.02765 44.0 43
  105.0221 18.0 17
  109.02865 17.0 16
  109.03469 34.0 33
  127.03824 78.0 75
  145.04776 18.0 17
  153.01668 49.0 47
  159.03018 41.0 40
  193.01653 21.0 20
  201.0415 19.0 18
  233.23918 21.0 20
  267.02921 24.0 23
  285.33554 26.0 25
  301.12305 20.0 19
  317.0625 26.0 25
  317.67911 17.0 16
  318.03287 25.0 24
  319.01947 39.0 38
  319.04453 1033.0 999
  320.01828 18.0 17
  320.0517 50.0 48
  321.05429 31.0 30
  329.0437 49.0 47
  330.02927 21.0 20
  345.51956 33.0 32
  349.06155 19.0 18
  381.09515 17.0 16
  411.08188 18.0 17
  427.07635 17.0 16
  428.10013 20.0 19
  470.10977 41.0 40
  475.09137 19.0 18
  565.18567 20.0 19
  566.1615 22.0 21
  567.07935 67.0 65
  567.10303 205.0 198
//