ACCESSION: MSBNK-RIKEN-PR310860
RECORD_TITLE: Isoflavone base + 2O, 1MeO; 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$NAME: Isoflavone base + 2O, 1MeO
CH$COMPOUND_CLASS: Isoflavone O-glycosides
CH$FORMULA: C₁₆H₁₂O₅
CH$EXACT_MASS: 284.267
CH$SMILES: O=C1C(=COC=2C=C(O)C(OC)=CC1=2)C3=CC=C(O)C=C3
CH$IUPAC: InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
CH$LINK: INCHIKEY DXYUAIFZCFRPTH-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 5.3
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 285.0764

PK$SPLASH: splash10-000i-0290000000-855c5aad317eab34791b
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  69.66669 19.0 13
  78.04539 20.0 14
  81.03346 25.0 18
  89.03198 26.0 18
  105.03386 25.0 18
  109.37037 27.0 19
  118.04115 21.0 15
  134.03456 36.0 26
  135.05084 18.0 13
  136.12616 22.0 16
  137.02385 71.0 50
  137.03368 24.0 17
  141.07123 59.0 42
  145.02544 22.0 16
  146.06656 18.0 13
  155.0603 19.0 13
  157.05536 26.0 18
  158.07657 44.0 31
  162.02109 18.0 13
  165.91292 17.0 12
  186.07387 54.0 38
  197.06265 41.0 29
  212.06114 24.0 17
  213.04752 22.0 16
  213.07137 23.0 16
  214.05919 130.0 92
  214.06715 80.0 57
  225.05098 24.0 17
  229.06969 18.0 13
  230.08287 20.0 14
  230.10649 20.0 14
  241.04631 29.0 21
  241.05478 21.0 15
  242.06584 41.0 29
  253.05336 20.0 14
  257.0784 25.0 18
  257.09418 20.0 14
  269.02951 18.0 13
  270.05252 113.0 80
  285.04141 17.0 12
  285.0752 1410.0 999
//