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MassBank Record: PR310955

Isoflavone base + 1O, 2MeO, O-Hex; LC-ESI-QTOF; MS2

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

ACCESSION: PR310955
RECORD_TITLE: Isoflavone base + 1O, 2MeO, O-Hex; 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$NAME: Isoflavone base + 1O, 2MeO, O-Hex
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C23H24O10
CH$EXACT_MASS: 460.435
CH$SMILES: O=C2C(=COC3=CC(OC1OC(CO)C(O)C(O)C1(O))=C(OC)C=C23)C4=CC=C(OC)C=C4
CH$IUPAC: InChI=1S/C23H24O10/c1-29-12-5-3-11(4-6-12)14-10-31-15-8-17(16(30-2)7-13(15)19(14)25)32-23-22(28)21(27)20(26)18(9-24)33-23/h3-8,10,18,20-24,26-28H,9H2,1-2H3
CH$LINK: INCHIKEY YLYJXNTZVUEFJZ-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 5.05
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 461.1456

PK$SPLASH: splash10-0002-0091000000-4a65e7d4f375a1941736
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  111.04077 31.0 11
  137.05768 33.0 12
  166.0312 18.0 6
  169.06638 23.0 8
  195.99631 24.0 9
  204.06873 30.0 11
  227.06824 21.0 8
  233.1656 18.0 6
  239.06395 26.0 9
  241.05296 20.0 7
  243.11417 87.0 31
  244.11096 42.0 15
  256.07684 56.0 20
  268.07462 43.0 15
  283.06009 17.0 6
  284.0672 132.0 47
  285.82483 22.0 8
  286.05896 18.0 6
  292.49817 20.0 7
  299.09378 2794.0 999
  300.04602 22.0 8
  300.09586 468.0 167
  300.11777 22.0 8
  301.08389 34.0 12
  301.10687 17.0 6
  302.09863 18.0 6
  302.52921 17.0 6
  404.60904 26.0 9
  446.40982 17.0 6
  461.11148 21.0 8
  461.14175 245.0 88
//

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