ACCESSION: MSBNK-RIKEN-PR311095
RECORD_TITLE: Chalcone base + 2O, 1MeO, 1Prenyl or Licochalcone A (not validated); 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$NAME: Chalcone base + 2O, 1MeO, 1Prenyl or Licochalcone A (not validated)
CH$COMPOUND_CLASS: Chalcones
CH$FORMULA: C₂₁H₂₂O₄
CH$EXACT_MASS: 338.403
CH$SMILES: O=C(C=CC=1C=C(C(O)=CC=1(OC))C(C=C)(C)C)C2=CC=C(O)C=C2
CH$IUPAC: InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3
CH$LINK: INCHIKEY KAZSKMJFUPEHHW-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 8.1
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 339.1588

PK$SPLASH: splash10-000i-0649000000-23c3613db7e3049c7f1f
PK$NUM_PEAK: 144
PK$PEAK: m/z int. rel.int.
  69.06404 20.0 2
  69.06884 70.0 7
  79.0527 24.0 3
  91.05779 22.0 2
  93.03439 122.0 13
  93.06434 19.0 2
  94.18614 20.0 2
  103.90844 17.0 2
  107.04578 126.0 13
  107.05498 60.0 6
  108.06284 32.0 3
  119.04691 21.0 2
  120.99575 18.0 2
  121.02844 4636.0 489
  122.03056 423.0 45
  122.04161 37.0 4
  123.0433 97.0 10
  129.0676 20.0 2
  133.06679 39.0 4
  134.03342 22.0 2
  135.0296 26.0 3
  136.04005 18.0 2
  141.06422 18.0 2
  147.0006 21.0 2
  147.04266 100.0 11
  147.04874 39.0 4
  148.04463 18.0 2
  148.05255 25.0 3
  148.07953 18.0 2
  149.01859 21.0 2
  149.0578 22.0 2
  149.06302 20.0 2
  151.02298 17.0 2
  153.02635 20.0 2
  157.06799 18.0 2
  159.04808 24.0 3
  159.08099 75.0 8
  160.08521 22.0 2
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  165.05659 21.0 2
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  169.6713 20.0 2
  171.08693 22.0 2
  173.08827 20.0 2
  175.07681 83.0 9
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  177.03436 28.0 3
  177.05496 63.0 7
  177.09352 53.0 6
  181.06198 24.0 3
  187.06998 65.0 7
  188.0795 25.0 3
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  189.08774 52.0 5
  189.09506 49.0 5
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  271.09979 638.0 67
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  272.09937 84.0 9
  283.05164 18.0 2
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  297.14664 845.0 89
  298.15277 256.0 27
  299.1127 22.0 2
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  339.15958 9471.0 999
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//