ACCESSION: MSBNK-RIKEN-PR310772
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 8.1
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 341.1385

PK$SPLASH: splash10-0f6x-0987000000-fd66ae4b9383501eae89
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  103.0592 17.0 23
  111.00065 17.0 23
  117.06946 30.0 41
  131.04941 18.0 25
  139.04274 24.0 33
  152.991 27.0 37
  153.01852 396.0 544
  153.05911 27.0 37
  153.22408 20.0 27
  154.02036 21.0 29
  155.09129 20.0 27
  157.0632 62.0 85
  159.04597 46.0 63
  165.0155 17.0 23
  169.05171 28.0 38
  169.06966 21.0 29
  173.06441 28.0 38
  174.0658 17.0 23
  179.03209 72.0 99
  185.39424 17.0 23
  190.13297 17.0 23
  190.29669 23.0 32
  199.07584 33.0 45
  201.06038 27.0 37
  213.0618 20.0 27
  213.08856 17.0 23
  215.0706 23.0 32
  215.1076 56.0 77
  218.13026 20.0 27
  221.06142 39.0 54
  231.03174 24.0 33
  234.06644 19.0 26
  239.07062 19.0 26
  243.06389 36.0 49
  244.06053 20.0 27
  249.05782 18.0 25
  252.09798 23.0 32
  267.04156 19.0 26
  267.0661 190.0 261
  268.05606 48.0 66
  268.06924 59.0 81
  269.08347 20.0 27
  269.11862 19.0 26
  273.06732 21.0 29
  283.10007 18.0 25
  283.11304 17.0 23
  285.06149 42.0 58
  285.08157 56.0 77
  286.08401 20.0 27
  339.18256 21.0 29
  340.84027 20.0 27
  341.09277 38.0 52
  341.1384 727.0 999
//