ACCESSION: MSBNK-BAFG-CSL23111010454
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$SPLASH: splash10-0kcb-1920000000-5975ca6003c0b505f5c4
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  55.0179 3.1 28
  65.0385 8.6 78
  68.9963 4 36
  77.0383 2.6 23
  81.0332 7.1 64
  89.038 2.4 21
  91.0541 45 408
  93.0324 2.2 19
  105.0336 3.8 34
  106.0413 2.3 20
  109.0287 2.2 19
  115.0536 3.7 33
  118.0405 1.7 15
  119.0488 11.8 107
  121.0285 6.1 55
  127.0538 6.9 62
  128.0618 22.8 207
  129.0689 13.4 121
  131.048 7.3 66
  131.0861 1.9 17
  133.028 5.6 50
  134.0364 4 36
  137.023 75.4 684
  141.0698 4 36
  143.0847 7.3 66
  145.0275 10 90
  147.0422 1.4 12
  149.0232 7.3 66
  151.0535 4.6 41
  152.0615 27 245
  153.0695 48.2 437
  155.0514 1.7 15
  156.0552 1.3 11
  157.0637 14.4 130
  165.0685 2.8 25
  168.059 1.2 10
  169.0644 3.7 33
  170.0711 1.7 15
  171.0797 16.6 150
  175.0377 2.1 19
  181.0645 88.4 802
  182.0719 5.8 52
  184.0514 11.4 103
  185.0585 2.2 19
  197.0603 9.3 84
  198.0677 7.2 65
  199.0753 110 999
  209.0592 10.1 91
  210.0664 3.5 31
  211.0746 2.6 23
  212.0448 2.8 25
  225.0549 2.1 19
  226.0629 4.7 42
  227.0693 44.6 405
  237.0541 27.8 252
  255.0649 81.9 743
//