ACCESSION: MSBNK-BAFG-CSL23111010449
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0udi-4900000000-59e95af23e71d462da7d
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  39.0232 2.9 37
  51.023 1.6 20
  53.0392 2.8 36
  55.0182 1.7 21
  63.0228 1.6 20
  65.039 39.4 507
  68.9978 4.6 59
  75.0236 1.1 14
  77.0388 8.7 112
  78.0464 4.6 59
  81.0334 17.1 220
  89.0381 4.6 59
  90.0472 0.9 11
  91.0543 50.9 655
  92.0255 1 12
  93.0333 1.5 19
  101.0382 1.1 14
  102.0461 1.4 18
  103.0549 3 38
  105.0329 6.1 78
  106.0418 3.4 43
  107.0497 1 12
  109.0282 2.2 28
  115.0539 9.7 124
  116.062 1 12
  118.0412 2.2 28
  119.0493 2.3 29
  121.0274 1.7 21
  126.0458 1.3 16
  127.0542 12.4 159
  128.0615 28.9 372
  129.0691 2.3 29
  131.0481 5.7 73
  134.0349 1.5 19
  137.0233 15 193
  139.0539 1.9 24
  141.0688 7.5 96
  144.0567 1.5 19
  145.0287 1.2 15
  147.0442 1.9 24
  150.0462 1.6 20
  151.0544 12.3 158
  152.0618 77.6 999
  153.0692 16.4 211
  155.0481 2.3 29
  156.0579 0.9 11
  157.0653 2.1 27
  163.0545 1.9 24
  165.0679 1.6 20
  168.0579 2 25
  169.0655 4.6 59
  170.0717 1.2 15
  171.0806 0.9 11
  180.0571 1.2 15
  181.0638 20.6 265
  182.0725 1.2 15
  184.0505 3.4 43
  197.0592 10 128
  198.0686 1.8 23
  199.0767 1.2 15
  225.0551 0.8 10
//