ACCESSION: MSBNK-BAFG-CSL23111010450
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0pbj-1930000000-46540d524ae92eeb8db7
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  53.0388 1.1 11
  55.018 1.6 16
  65.0387 12.4 127
  68.997 2.7 27
  77.0387 2.8 28
  78.0463 1.3 13
  81.0335 7.9 81
  89.038 2.4 24
  91.0542 34.1 350
  93.033 1.4 14
  103.0546 1.3 13
  105.033 3.4 34
  106.0411 2.3 23
  109.0277 2 20
  115.0536 3.9 40
  118.0416 1 10
  119.0483 6.6 67
  121.0279 3.4 34
  127.0536 3 30
  128.0618 16.8 172
  129.069 7.9 81
  131.0489 5.3 54
  131.086 1 10
  133.0277 3.5 35
  134.0341 2.8 28
  137.0227 41 420
  141.0693 3.4 34
  143.0843 3.7 37
  144.0563 1 10
  145.0268 6.4 65
  147.0435 1.4 14
  149.0226 3.8 39
  151.054 5.3 54
  152.0614 31.9 327
  153.0686 26.5 272
  155.0493 1.9 19
  156.0562 1 10
  157.064 7.8 80
  165.0688 2 20
  168.0568 1.1 11
  169.0639 3.4 34
  170.0705 1.8 18
  171.0796 7.7 79
  175.0382 1.3 13
  181.0642 44.6 457
  182.0722 3.3 33
  184.0505 7 71
  185.0592 1.6 16
  197.0592 8.3 85
  198.0647 4.6 47
  199.0749 51.3 526
  209.0595 4.8 49
  210.0677 1.6 16
  211.0749 1.8 18
  212.0454 1.2 12
  226.0639 2.3 23
  227.0697 25.6 262
  237.0539 13.9 142
  255.065 97.3 999
//