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MassBank Record: PR310961

Flavone base + 3O, 2MeO, O-MalonylHex; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR310961
RECORD_TITLE: Flavone base + 3O, 2MeO, 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$NAME: Flavone base + 3O, 2MeO, O-MalonylHex
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C26H26O15
CH$EXACT_MASS: 578.479
CH$SMILES: O=C(O)CC(=O)OCC4OC(OC1=CC(O)=C2C(=O)C=C(OC2(=C1))C=3C=C(OC)C(O)=C(OC)C=3)C(O)C(O)C4(O)
CH$IUPAC: InChI=1S/C26H26O15/c1-36-16-3-10(4-17(37-2)22(16)32)14-7-13(28)21-12(27)5-11(6-15(21)40-14)39-26-25(35)24(34)23(33)18(41-26)9-38-20(31)8-19(29)30/h3-7,18,23-27,32-35H,8-9H2,1-2H3,(H,29,30)
CH$LINK: INCHIKEY KAJUQFNDHKZYAG-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 4.91
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 579.1344

PK$SPLASH: splash10-003r-0009040000-73a07663c3a48eeb7eeb
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  169.08978 24.0 15
  210.48936 16.0 10
  213.50467 16.0 10
  256.0777 18.0 11
  287.05142 48.0 30
  312.06271 18.0 11
  317.05463 21.0 13
  330.95999 17.0 11
  331.05908 81.0 51
  331.08231 1584.0 999
  332.06281 20.0 13
  332.0799 63.0 40
  332.09372 142.0 90
  333.05887 39.0 25
  333.07306 43.0 27
  333.0943 69.0 44
  493.11252 24.0 15
  493.1304 18.0 11
  493.1554 21.0 13
  535.15887 34.0 21
  561.14844 17.0 11
  565.1889 17.0 11
  578.11237 24.0 15
  578.927 19.0 12
  579.10931 147.0 93
  579.14215 815.0 514
//

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