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MassBank Record: MSBNK-RIKEN-PR309032

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

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

ACCESSION: MSBNK-RIKEN-PR309032
RECORD_TITLE: Isoflavone 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$NAME: Isoflavone base + 3O, 1Prenyl
CH$COMPOUND_CLASS: Prenylated isoflavones
CH$FORMULA: C20H18O5
CH$EXACT_MASS: 338.359
CH$SMILES: O=C1C(=COC=2C=C(O)C(=C(O)C1=2)CC=C(C)C)C3=CC=C(O)C=C3
CH$IUPAC: InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3
CH$LINK: INCHIKEY KIMDVVKVNNSHGZ-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 6.8
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 337.1078

PK$SPLASH: splash10-000i-0219000000-e7dcc8ef186ed4083fd6
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  115.85669 21.0 25
  133.02505 58.0 69
  133.03128 77.0 92
  134.03386 20.0 24
  148.02257 22.0 26
  157.06744 37.0 44
  159.07785 25.0 30
  177.09396 25.0 30
  219.06781 25.0 30
  220.05908 19.0 23
  249.05524 20.0 24
  249.10123 21.0 25
  266.05618 22.0 26
  281.03735 24.0 29
  282.05289 22.0 26
  282.15616 20.0 24
  307.09818 18.0 21
  309.1264 20.0 24
  312.13052 22.0 26
  316.53131 35.0 42
  322.08746 20.0 24
  337.10864 840.0 999
  337.14978 30.0 36
//

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