ACCESSION: MSBNK-RIKEN-PR302649
RECORD_TITLE: Daidzein; 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: registered in RIKEN PlaSMA

CH$NAME: Daidzein
CH$COMPOUND_CLASS: Isoflavones
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.241
CH$SMILES: OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-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 5.152583
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 255.0651853

PK$SPLASH: splash10-0a4i-0390000000-d5c8bcf300df4e52e80a
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  81.03442 5.0 5
  91.0528 12.0 12
  119.05075 13.0 13
  128.06332 18.0 18
  129.07037 15.0 15
  131.04663 6.0 6
  137.01904 39.0 39
  137.02757 19.0 19
  138.02435 6.0 6
  143.08667 8.0 8
  145.02789 22.0 22
  149.01965 7.0 7
  152.06078 30.0 30
  152.06714 8.0 8
  153.06801 34.0 34
  157.06554 11.0 11
  169.06314 7.0 7
  171.07994 17.0 17
  181.06386 55.0 55
  182.05969 10.0 10
  182.0708 11.0 11
  199.07448 90.0 90
  200.0788 11.0 11
  211.07187 10.0 10
  227.06824 43.0 43
  237.05371 12.0 12
  255.06465 1000.0 999
  255.10605 8.0 8
  255.11464 8.0 8
//