ACCESSION: MSBNK-BAFG-CSL23111010455
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Daidzein
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.0579
CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O
CH$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$LINK: CAS 486-66-8
CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.744 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 255.0652
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0gdi-8900000000-4fa77491ebf1834165ba
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  37.0073 1.2 34
  38.0155 1 28
  39.0233 6.6 189
  41.0383 0.6 17
  50.0155 1.1 31
  51.0232 3.6 103
  52.031 0.5 14
  53.0386 2.9 83
  55.0183 0.7 20
  61.008 0.4 11
  62.0147 1.3 37
  63.0229 4 114
  64.0303 0.4 11
  65.039 34.7 996
  68.9977 4.9 140
  74.0156 1.1 31
  75.0229 3.2 91
  76.0323 0.8 22
  77.039 14.2 407
  78.0471 3.9 111
  81.0339 7 200
  89.0393 5.4 155
  90.0465 0.7 20
  91.0544 12.9 370
  92.0249 0.6 17
  101.0393 1.3 37
  102.0467 4.2 120
  103.0543 1.4 40
  105.0338 3 86
  107.0501 0.5 14
  113.0411 0.6 17
  114.0486 0.5 14
  115.0544 13.4 384
  116.0617 0.7 20
  118.0415 1 28
  119.0508 0.4 11
  125.0386 0.8 22
  126.0466 3.5 100
  127.0547 5.3 152
  128.0627 10 287
  131.048 1.3 37
  137.0237 0.9 25
  139.0539 2 57
  140.0592 0.5 14
  141.0685 4.4 126
  144.0571 0.5 14
  150.0463 4 114
  151.0542 11.6 333
  152.0621 34.8 999
  153.0712 2.1 60
  155.0484 0.7 20
  163.0549 1.4 40
  165.0715 0.7 20
  168.0581 1.2 34
  169.0656 0.9 25
  181.0678 2 57
  197.0603 1.2 34
//