ACCESSION: MSBNK-BAFG-CSL23111010452
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0v00-6900000000-6aa6520462de1f73a5bc
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  37.0076 0.7 10
  38.0147 0.7 10
  39.0228 5 74
  50.0151 1.2 17
  51.0233 2.5 37
  53.0386 3.8 56
  55.0182 1 14
  62.0155 1 14
  63.0231 3.6 53
  65.0388 46.4 691
  68.9974 4.6 68
  74.0146 0.7 10
  75.0233 2.4 35
  76.0308 0.7 10
  77.0388 14.4 214
  78.0461 6 89
  81.0338 15.5 231
  89.0384 6.1 90
  90.0455 0.7 10
  91.0543 32 477
  92.0248 0.9 13
  93.0342 1.2 17
  101.0376 1.9 28
  102.0451 3.5 52
  103.0545 2.7 40
  105.0333 5.6 83
  106.0409 1.4 20
  107.0479 0.7 10
  109.0286 1.2 17
  115.0544 14.8 220
  116.0629 0.8 11
  118.0412 1.9 28
  121.0297 0.8 11
  125.0397 0.7 10
  126.0458 3.3 49
  127.0537 7.9 117
  128.0615 22.7 338
  129.0693 0.8 11
  131.0475 4.3 64
  137.0234 5.5 82
  139.054 2 29
  140.0603 0.9 13
  141.0703 7.3 108
  144.0569 1.2 17
  147.0429 1.2 17
  150.0455 4.2 62
  151.0544 16.2 241
  152.062 67 999
  153.069 6.8 101
  155.0485 2.4 35
  163.0526 1.5 22
  165.0679 1.2 17
  168.0559 2.3 34
  169.0654 3.4 50
  181.0639 8.4 125
  184.0515 1 14
  197.0584 4.8 71
//