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MassBank Record: PR310766

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

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

ACCESSION: PR310766
RECORD_TITLE: Flavanone base + 3O, 1Prenyl; 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$NAME: Flavanone base + 3O, 1Prenyl
CH$COMPOUND_CLASS: Prenylated flavanones
CH$FORMULA: C20H20O5
CH$EXACT_MASS: 340.375
CH$SMILES: O=C2C=3C(O)=CC(O)=C(C=3(OC(C1=CC=C(O)C=C1)C2))CC=C(C)C
CH$IUPAC: InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3
CH$LINK: INCHIKEY LPEPZZAVFJPLNZ-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 8.76
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 341.1384

PK$SPLASH: splash10-0a4i-0692000000-6a5027049a17f48bb682
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  71.00121 29.0 14
  81.51913 41.0 20
  92.06057 19.0 9
  93.03235 82.0 39
  93.03905 43.0 20
  94.03708 20.0 10
  95.71165 20.0 10
  97.08344 25.0 12
  120.99754 25.0 12
  121.02856 980.0 467
  122.03122 41.0 20
  124.04467 18.0 9
  126.76408 20.0 10
  137.02539 18.0 9
  137.05478 24.0 11
  137.06332 20.0 10
  148.98952 24.0 11
  149.02365 539.0 257
  150.02548 68.0 32
  162.07185 21.0 10
  163.03812 166.0 79
  163.05235 26.0 12
  164.04489 27.0 13
  177.05212 29.0 14
  187.07281 23.0 11
  197.00853 17.0 8
  203.08047 17.0 8
  204.07259 23.0 11
  205.06146 33.0 16
  205.08534 2097.0 999
  205.10307 66.0 31
  206.0856 121.0 58
  206.09389 186.0 89
  207.08598 21.0 10
  211.4034 29.0 14
  216.14975 17.0 8
  247.09753 20.0 10
  285.07031 42.0 20
  285.08093 33.0 16
  286.07263 43.0 20
  286.08301 45.0 21
  288.04449 22.0 10
  339.12033 17.0 8
  341.07123 21.0 10
  341.1377 636.0 303
  341.16592 20.0 10
  341.17838 18.0 9
  341.19211 17.0 8
//

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