ACCESSION: MSBNK-RIKEN-PR302643
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$SPLASH: splash10-0udi-2900000000-2d075720ee65248f08fb
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  65.03712 69.0 69
  68.98897 19.0 19
  77.04385 22.0 22
  78.04372 21.0 21
  81.01604 29.0 29
  81.02936 78.0 78
  81.0347 34.0 34
  89.03774 42.0 42
  91.03265 30.0 30
  91.05067 224.0 224
  91.05684 236.0 236
  92.01982 24.0 24
  92.77625 21.0 21
  101.03922 44.0 44
  102.04118 46.0 46
  103.05047 19.0 19
  105.03516 40.0 40
  109.03456 26.0 26
  115.05251 142.0 142
  116.05773 48.0 48
  118.03893 25.0 25
  126.03218 19.0 19
  127.04175 64.0 64
  127.05328 54.0 54
  127.05908 30.0 30
  128.03026 19.0 19
  128.05374 144.0 144
  128.06058 111.0 111
  128.06641 105.0 105
  131.05214 19.0 19
  134.03438 29.0 29
  137.02466 167.0 167
  138.02599 23.0 23
  138.04758 54.0 54
  139.04884 48.0 48
  141.07657 22.0 22
  142.06554 20.0 20
  143.07574 17.0 17
  147.04921 21.0 21
  151.03549 17.0 17
  151.04939 131.0 131
  152.03789 17.0 17
  152.05109 94.0 94
  152.06319 1000.0 999
  153.06421 96.0 96
  153.07294 206.0 206
  154.06429 49.0 49
  164.06534 35.0 35
  169.05954 30.0 30
  169.06712 20.0 20
  181.06325 151.0 151
  182.02959 29.0 29
  182.06573 24.0 24
  184.04176 51.0 51
  197.06491 43.0 43
  198.0686 32.0 32
  255.05525 26.0 26
  255.06592 55.0 55
//