ACCESSION: MSBNK-RIKEN-PR310855
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: Annotation level-1

CH$NAME: Daidzein
CH$COMPOUND_CLASS: Isoflavone O-glycosides
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.241
CH$SMILES: O=C1C(=COC=2C=C(O)C=CC1=2)C3=CC=C(O)C=C3
CH$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 5.15
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 255.06519

PK$SPLASH: splash10-0a4i-0390000000-42395b33c236eb6bd832
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
  65.04069 38.0 2
  68.99342 33.0 2
  69.0003 58.0 3
  81.02914 17.0 1
  81.03793 26.0 1
  89.04048 29.0 1
  91.04425 18.0 1
  91.05333 237.0 12
  93.03597 20.0 1
  93.33887 26.0 1
  103.05434 32.0 2
  104.058 28.0 1
  106.03999 19.0 1
  115.0507 70.0 4
  115.05817 35.0 2
  116.04957 37.0 2
  119.04453 69.0 4
  119.05132 136.0 7
  121.02771 65.0 3
  127.04939 24.0 1
  127.05477 36.0 2
  127.06229 76.0 4
  127.91221 17.0 1
  128.06075 279.0 14
  129.04955 26.0 1
  129.0619 48.0 2
  129.06866 88.0 5
  129.5661 30.0 2
  130.07199 42.0 2
  131.04599 22.0 1
  131.07762 54.0 3
  131.0871 86.0 4
  132.04808 37.0 2
  132.45976 20.0 1
  134.03824 26.0 1
  134.55867 18.0 1
  135.08687 21.0 1
  137.02336 1126.0 58
  138.03169 129.0 7
  139.01921 38.0 2
  139.02499 34.0 2
  141.06918 52.0 3
  141.07759 28.0 1
  143.05437 32.0 2
  143.08583 45.0 2
  144.99622 17.0 1
  145.00433 18.0 1
  145.02701 327.0 17
  147.03868 30.0 2
  149.007 28.0 1
  149.01794 25.0 1
  149.02699 122.0 6
  149.03801 17.0 1
  150.02441 57.0 3
  151.05554 27.0 1
  152.00452 54.0 3
  152.04996 70.0 4
  152.06184 620.0 32
  153.06535 280.0 14
  153.07268 233.0 12
  153.11732 27.0 1
  154.0733 100.0 5
  156.04298 30.0 2
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  157.06566 262.0 13
  158.06985 24.0 1
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  165.06837 47.0 2
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  169.06241 53.0 3
  170.04651 25.0 1
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  171.07304 31.0 2
  171.08255 109.0 6
  172.07547 54.0 3
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  180.05449 81.0 4
  180.06264 35.0 2
  181.0407 37.0 2
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  181.06577 770.0 40
  181.83746 18.0 1
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  199.07553 1207.0 62
  199.09227 40.0 2
  199.97742 18.0 1
  200.01222 65.0 3
  200.05876 50.0 3
  200.08327 291.0 15
  201.07932 37.0 2
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  209.054 54.0 3
  209.06715 20.0 1
  210.05595 21.0 1
  210.076 33.0 2
  210.20854 78.0 4
  210.90326 40.0 2
  211.08011 31.0 2
  211.95529 17.0 1
  212.04468 38.0 2
  225.04773 17.0 1
  226.06595 97.0 5
  226.07411 35.0 2
  227.04495 23.0 1
  227.06007 88.0 5
  227.07298 499.0 26
  228.07539 119.0 6
  228.08626 48.0 2
  229.05284 30.0 2
  229.62608 17.0 1
  231.8618 27.0 1
  237.00491 26.0 1
  237.05482 362.0 19
  251.28244 17.0 1
  254.57817 18.0 1
  254.90913 25.0 1
  254.99261 20.0 1
  255.01222 73.0 4
  255.02446 93.0 5
  255.06499 19437.0 999
  255.09634 31.0 2
  255.11415 87.0 4
  255.19334 19.0 1
//