ACCESSION: MSBNK-RIKEN-PR302685
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$SPLASH: splash10-0f8j-0920000000-3e61d5dcc0243688b2ea
PK$NUM_PEAK: 187
PK$PEAK: m/z int. rel.int.
  55.0191 21.0 21
  65.03724 5.0 5
  65.04243 5.0 5
  67.04712 6.0 6
  68.99812 7.0 7
  71.00954 7.0 7
  77.04188 8.0 8
  78.0433 7.0 7
  81.0328 31.0 31
  81.03988 8.0 8
  82.60188 6.0 6
  89.03629 27.0 27
  90.54865 6.0 6
  91.04024 19.0 19
  91.05303 370.0 370
  92.05999 53.0 53
  93.03119 15.0 15
  93.03745 13.0 13
  101.72311 6.0 6
  104.05344 7.0 7
  105.03677 32.0 32
  106.04057 13.0 13
  106.05019 6.0 6
  106.08713 7.0 7
  107.05032 7.0 7
  108.02216 7.0 7
  109.03305 10.0 10
  111.04569 6.0 6
  115.04877 10.0 10
  115.05386 36.0 36
  116.05544 9.0 9
  117.02542 8.0 8
  118.03909 39.0 39
  119.03474 5.0 5
  119.04268 38.0 38
  119.05086 103.0 103
  120.05442 13.0 13
  121.02847 77.0 77
  126.04931 6.0 6
  127.04041 7.0 7
  127.04858 25.0 25
  127.0552 25.0 25
  128.06038 180.0 180
  129.00874 6.0 6
  129.03604 13.0 13
  129.05052 6.0 6
  129.06935 175.0 175
  130.07076 21.0 21
  131.05063 52.0 52
  131.08102 13.0 13
  131.08681 15.0 15
  132.04779 9.0 9
  132.08307 5.0 5
  133.01646 11.0 11
  133.02641 33.0 33
  134.03458 23.0 23
  134.04042 30.0 30
  135.04192 10.0 10
  137.02312 867.0 866
  138.01602 21.0 21
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  141.06956 74.0 74
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  143.08954 90.0 90
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  152.03322 17.0 17
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  181.06398 1000.0 999
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  183.03989 9.0 9
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  183.0872 6.0 6
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  255.04633 38.0 38
  255.06409 255.0 255
  255.07758 78.0 78
//