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MassBank Record: PR310775

Chalcone base + 3O, 1Prenyl; LC-ESI-QTOF; MS2

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

ACCESSION: PR310775
RECORD_TITLE: Chalcone base + 3O, 1Prenyl; 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-3

CH$NAME: Chalcone base + 3O, 1Prenyl
CH$COMPOUND_CLASS: Prenylated chalcones
CH$FORMULA: C20H20O4
CH$EXACT_MASS: 324.376
CH$SMILES: O=C(C=CC=1C=CC(O)=C(C=1)CC=C(C)C)C=2C=CC(O)=CC=2(O)
CH$IUPAC: InChI=1S/C20H20O4/c1-13(2)3-6-15-11-14(4-9-18(15)22)5-10-19(23)17-8-7-16(21)12-20(17)24/h3-5,7-12,21-22,24H,6H2,1-2H3
CH$LINK: INCHIKEY TVUGLERLRIQATC-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 8.61
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 325.1434

PK$SPLASH: splash10-00b9-0394000000-f9c2d777b45d1308ae18
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  69.06904 19.0 24
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  137.02507 129.0 164
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  165.06967 18.0 23
  171.07951 45.0 57
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  269.07501 102.0 129
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  270.08893 48.0 61
  271.09076 347.0 440
  271.10049 154.0 195
  271.11945 17.0 22
  272.095 44.0 56
  281.15594 23.0 29
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  297.22946 18.0 23
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  325.10956 19.0 24
  325.14166 788.0 999
  325.3374 18.0 23
//

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