ACCESSION: MSBNK-BAFG-CSL23111010442
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0uec-2900000000-8792bf7d2e554cf28bcd
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  39.0235 1 12
  53.0384 1.8 23
  55.018 3.2 41
  63.0237 0.9 11
  65.0388 27.9 361
  68.9974 4.4 56
  77.0386 6.1 78
  78.0467 2.9 37
  81.0339 16.6 214
  89.0387 4.1 53
  91.0546 74.3 961
  92.027 0.9 11
  93.0331 2.6 33
  103.0541 1.7 21
  105.0344 5.4 69
  106.0417 5.2 67
  107.0503 1 12
  109.029 3.2 41
  115.0546 8.2 106
  116.0625 0.8 10
  118.0422 2.4 31
  119.0496 8.3 107
  121.0284 4.8 62
  127.0542 7.5 97
  128.063 36.7 474
  129.0712 8.3 107
  131.0493 8.4 108
  131.0855 0.9 11
  133.0307 1.2 15
  134.037 3.9 50
  137.024 44.9 581
  141.0708 6.9 89
  143.0864 2.8 36
  144.057 1.6 20
  145.0295 3.5 45
  147.0445 2.8 36
  149.0222 2 25
  151.0546 13.2 170
  152.0628 77.2 999
  153.07 40.8 527
  155.0502 2.5 32
  156.0594 1.5 19
  157.0654 6.7 86
  163.0542 1.2 15
  165.0714 2.4 31
  168.0582 1.9 24
  169.0653 5.8 75
  170.0731 3.2 41
  171.0813 6.1 78
  175.0417 1.1 14
  180.0557 1.2 15
  181.0657 61 789
  182.0727 5.5 71
  184.0523 11 142
  185.0591 0.8 10
  197.0607 16.5 213
  198.067 6.9 89
  199.0759 21.1 273
  209.0604 4.3 55
  210.0676 2.2 28
  211.0739 0.8 10
  212.0467 1.5 19
  225.0568 1.8 23
  226.0607 2.7 34
  227.0708 6.6 85
  237.0547 5.5 71
  255.0683 4 51
//