ACCESSION: MSBNK-BAFG-CSL23111010456
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0h50-9100000000-80a6493c0c2b0f572a88
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  35.9999 0.7 118
  37.0076 2.1 355
  38.015 1.4 237
  39.0228 5.9 999
  49.0073 0.7 118
  50.0152 3.5 592
  51.0232 4.4 745
  52.0303 0.5 84
  53.0015 0.7 118
  60.0014 0.4 67
  61.0076 1.4 237
  62.0157 2.6 440
  63.0231 5.3 897
  65.0388 3.4 575
  68.9971 1 169
  73.0082 1 169
  74.015 5.3 897
  75.0225 2.4 406
  76.0306 1.1 186
  77.0383 2.9 491
  78.0464 0.5 84
  86.0146 0.9 152
  87.0233 0.9 152
  89.0387 2.1 355
  98.0139 1.4 237
  99.0228 0.6 101
  102.0462 0.7 118
  113.0365 0.6 101
  115.0523 1.1 186
  125.0372 0.6 101
  126.0466 1.4 237
  139.0563 0.5 84
  150.0464 2 338
  151.0524 1.2 203
  152.0651 0.4 67
//