ACCESSION: MSBNK-BAFG-CSL23111010446
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0hii-9200000000-1fa3f246c7fea0e68da0
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  36.0001 0.4 48
  37.0072 2.1 252
  38.0149 1.7 204
  39.0231 8.3 999
  49.0077 0.5 60
  50.0154 2 240
  51.0231 6.4 770
  52.0312 0.8 96
  53.0014 0.8 96
  53.038 0.4 48
  61.0077 1.5 180
  62.0154 2.6 312
  63.0229 5.5 661
  65.0386 6.6 794
  68.997 2.2 264
  73.0075 0.4 48
  74.015 5.1 613
  75.023 2.9 349
  76.0311 1.5 180
  77.0384 5.4 649
  78.0455 0.8 96
  86.0164 0.8 96
  87.0225 0.7 84
  89.0386 2.8 337
  98.0155 0.9 108
  99.0232 1 120
  101.0363 0.5 60
  102.0467 1.4 168
  113.0371 0.6 72
  115.0529 2.4 288
  126.0452 2 240
  127.0527 0.5 60
  139.0527 1.3 156
  149.0373 0.4 48
  150.0464 2.9 349
  151.0544 2.3 276
  152.0619 1.2 144
//