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MassBank Record: PR309314

Flavanone base + 3O, 1MeO; LC-ESI-QTOF; MS2

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

ACCESSION: PR309314
RECORD_TITLE: Flavanone base + 3O, 1MeO; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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-2

CH$NAME: Flavanone base + 3O, 1MeO
CH$COMPOUND_CLASS: Flavanone O-glycosides
CH$FORMULA: C16H14O6
CH$EXACT_MASS: 302.282
CH$SMILES: O=C2C3=C(O)C=C(O)C=C3(OC(C=1C=CC(OC)=C(O)C=1)C2)
CH$IUPAC: InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3
CH$LINK: INCHIKEY AIONOLUJZLIMTK-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 6.05
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 301.0704

PK$SPLASH: splash10-0udi-0819000000-04554469f4e99a3ea7aa
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  83.01342 27.0 14
  107.01189 82.0 44
  107.01965 18.0 10
  108.0187 30.0 16
  108.02508 28.0 15
  109.01547 38.0 20
  123.0406 58.0 31
  125.02361 22.0 12
  132.01974 21.0 11
  134.03163 35.0 19
  134.03856 147.0 79
  136.01328 128.0 69
  136.02264 31.0 17
  149.0603 236.0 127
  151.00291 571.0 306
  152.00122 38.0 20
  152.01372 23.0 12
  154.01268 20.0 11
  161.02489 18.0 10
  164.00493 20.0 11
  164.01547 41.0 22
  166.02829 20.0 11
  177.01532 67.0 36
  199.03862 41.0 22
  201.01918 39.0 21
  215.03117 18.0 10
  216.04807 20.0 11
  242.05698 22.0 12
  251.03082 20.0 11
  266.50055 23.0 12
  283.05435 25.0 13
  284.03665 27.0 14
  286.04324 24.0 13
  299.04727 19.0 10
  300.05432 40.0 21
  301.07001 1863.0 999
//

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