ACCESSION: MSBNK-RIKEN-PR310856
RECORD_TITLE: Isoflavone base + 3O; 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-2

CH$NAME: Isoflavone base + 3O
CH$COMPOUND_CLASS: Isoflavone O-glycosides
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.24
CH$SMILES: O=C1C(=COC2=CC(O)=CC=C12)C3=CC=C(O)C(O)=C3
CH$IUPAC: InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H
CH$LINK: INCHIKEY DDKGKOOLFLYZDL-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 4.63
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 271.0609

PK$SPLASH: splash10-00di-0390000000-747ce5512346648780b3
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  98.72963 23.0 16
  106.03648 21.0 14
  107.05609 33.0 23
  109.03381 23.0 16
  115.05209 47.0 32
  131.05081 42.0 29
  134.03152 33.0 23
  137.02014 67.0 46
  137.02885 43.0 30
  141.06102 20.0 14
  141.0692 25.0 17
  147.03836 17.0 12
  151.04881 29.0 20
  152.0563 50.0 34
  156.03966 18.0 12
  157.05411 20.0 14
  159.07643 17.0 12
  159.09198 17.0 12
  160.99968 17.0 12
  161.0231 22.0 15
  162.03244 20.0 14
  169.06949 23.0 16
  173.06018 19.0 13
  184.05101 19.0 13
  187.03885 23.0 16
  197.05861 79.0 54
  197.07985 24.0 16
  198.03624 28.0 19
  215.06189 39.0 27
  215.07149 73.0 50
  215.07985 18.0 12
  216.08324 39.0 27
  220.10858 19.0 13
  224.04234 17.0 12
  225.02373 19.0 13
  225.04811 17.0 12
  225.06665 17.0 12
  226.05176 24.0 16
  227.06355 21.0 14
  253.06081 18.0 12
  254.05699 64.0 44
  269.05026 26.0 18
  271.06104 1455.0 999
  271.08591 29.0 20
//