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MassBank Record: PR309185

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

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

ACCESSION: PR309185
RECORD_TITLE: Isoflavone base + 2O, 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$NAME: Isoflavone base + 2O, O-Hex
CH$COMPOUND_CLASS: Isoflavone O-glycosides
CH$FORMULA: C21H20O9
CH$EXACT_MASS: 416.382
CH$SMILES: O=C2C(=COC=3C=C(OC1OC(CO)C(O)C(O)C1(O))C=CC2=3)C4=CC=C(O)C=C4
CH$IUPAC: InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2
CH$LINK: INCHIKEY KYQZWONCHDNPDP-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 5.92
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 461.1075

PK$SPLASH: splash10-0udi-0090000000-eaf97f30ac94aa5d01b9
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  225.06026 18.0 13
  238.0564 20.0 14
  253.04965 1379.0 999
  253.14944 18.0 13
  253.18092 17.0 12
  254.04913 193.0 140
  255.05701 45.0 33
  266.05533 77.0 56
  266.07199 17.0 12
  267.05521 17.0 12
  293.0773 16.0 12
  295.04956 28.0 20
  295.05927 78.0 57
  308.04935 29.0 21
  325.07339 16.0 12
  326.0816 18.0 13
  337.06686 17.0 12
  357.08432 16.0 12
  415.09555 81.0 59
  416.10229 62.0 45
  417.10193 20.0 14
  461.10629 41.0 30
//

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