ACCESSION: MSBNK-BAFG-CSL23111010447
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0gdi-9600000000-5c08a1bb25ab4ae17592
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  37.0076 1.5 66
  38.0152 1 44
  39.0231 6.7 297
  41.0392 0.6 26
  50.0153 1.6 71
  51.0228 4.1 182
  52.0311 0.7 31
  53.0387 2.3 102
  55.0173 0.5 22
  61.0077 0.6 26
  62.0155 1.6 71
  63.0228 4.5 199
  65.0389 22.5 999
  68.9976 2.9 128
  74.0151 2 88
  75.0229 3.6 159
  76.0316 1.1 48
  77.0386 12.2 541
  78.0461 3.9 173
  81.0337 3.5 155
  87.0222 0.5 22
  89.0387 5.4 239
  90.0481 0.4 17
  91.0555 5.9 261
  92.0261 0.6 26
  99.0229 0.4 17
  101.0385 1.3 57
  102.0463 4.5 199
  103.054 0.5 22
  105.0329 1.2 53
  114.0435 0.4 17
  115.0546 9.2 408
  118.0427 0.4 17
  125.0364 0.4 17
  126.0461 4.7 208
  127.0533 4.9 217
  128.0618 4 177
  131.0485 0.6 26
  139.0544 2.8 124
  141.0698 1.2 53
  144.055 0.4 17
  150.0461 4.1 182
  151.0537 6.7 297
  152.0622 17.9 794
  153.0688 0.5 22
  155.0475 0.5 22
  163.0519 0.9 39
  168.0561 0.8 35
  181.0648 0.5 22
//