ACCESSION: MSBNK-BAFG-CSL23111010444
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0gdr-9400000000-f35726a19195b392ab26
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  35.9991 0.6 37
  37.0074 1.6 101
  38.0154 1.3 82
  39.023 9.2 581
  41.0389 0.7 44
  49.0072 0.5 31
  50.0155 1.6 101
  51.0229 5.5 347
  52.031 0.8 50
  53.0019 0.4 25
  53.0378 1.7 107
  61.0073 0.9 56
  62.0153 2.7 170
  63.0231 5.6 354
  64.0323 0.5 31
  65.0389 15.8 999
  68.9978 2.8 177
  73.0077 0.5 31
  74.0151 3.2 202
  75.0228 4.4 278
  76.0307 1.6 101
  77.0387 10.9 689
  78.0471 2.5 158
  81.034 1.9 120
  87.0236 0.8 50
  88.0321 0.5 31
  89.0389 4.6 290
  91.054 2.6 164
  98.0144 0.5 31
  99.0228 0.6 37
  101.0382 0.8 50
  102.0475 3.3 208
  105.0328 0.7 44
  110.0172 0.4 25
  113.0386 0.5 31
  115.0547 7.2 455
  125.0388 0.9 56
  126.0467 4.9 309
  127.0545 2.2 139
  128.0623 1.8 113
  139.0542 2.2 139
  141.0698 0.8 50
  150.0457 3.7 233
  151.0544 5.2 328
  152.0613 8.4 531
  163.0526 0.9 56
  168.0572 0.5 31
//