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MassBank Record: MSBNK-RIKEN-PR309279

Flavone base + 4O, O-MalonylHex; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR309279
RECORD_TITLE: Flavone base + 4O, 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$NAME: Flavone base + 4O, O-MalonylHex
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C24H22O14
CH$EXACT_MASS: 534.426
CH$SMILES: O=C(O)CC(=O)OCC4OC(OC=1C=C(O)C=2C(=O)C=C(OC=2(C=1))C=3C=CC(O)=C(O)C=3)C(O)C(O)C4(O)
CH$IUPAC: InChI=1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)
CH$LINK: INCHIKEY RNDGJCZQVKFBPI-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 4.58
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 533.0933

PK$SPLASH: splash10-000i-0090600000-b0edd563ed4156b2b0bb
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  151.00064 48.0 19
  157.06911 18.0 7
  162.99814 20.0 8
  184.05072 20.0 8
  197.05846 20.0 8
  199.03377 21.0 8
  200.03871 20.0 8
  227.03712 37.0 15
  228.04602 20.0 8
  229.04921 36.0 14
  239.03377 20.0 8
  255.02936 237.0 95
  256.00873 18.0 7
  256.03741 20.0 8
  257.04062 40.0 16
  257.57864 26.0 10
  267.47397 29.0 12
  284.03094 1344.0 541
  285.03763 2161.0 869
  285.06232 24.0 10
  285.16333 18.0 7
  286.02859 92.0 37
  286.04004 273.0 110
  298.04919 24.0 10
  320.89792 19.0 8
  368.78775 33.0 13
  489.10419 2484.0 999
  489.1965 20.0 8
  490.10373 379.0 152
  490.12756 77.0 31
  490.14807 20.0 8
  491.10651 178.0 72
  533.09467 51.0 21
  533.11035 18.0 7
//

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