ACCESSION: MSBNK-BAFG-CSL23111010443
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0gdr-9300000000-353dd9f91c63d97e6e60
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  35.9991 0.6 61
  37.0075 2.1 216
  38.0153 1.4 144
  39.0234 8.7 896
  49.0074 0.6 61
  50.0153 2 205
  51.0233 6.2 638
  52.0308 0.6 61
  53.0033 0.6 61
  53.0394 1 102
  61.0076 1.2 123
  62.0157 2.7 278
  63.0232 5.8 597
  65.0389 9.7 999
  68.9969 2.8 288
  73.0068 0.5 51
  74.015 3 308
  75.0228 4.5 463
  76.0309 1.8 185
  77.0386 6.7 690
  78.0461 1.5 154
  81.0326 0.6 61
  86.0162 0.6 61
  87.0232 0.6 61
  88.0315 0.5 51
  89.0378 4.3 442
  91.0539 1.5 154
  98.0148 1.2 123
  99.0244 0.8 82
  101.0374 0.5 51
  102.0461 2.9 298
  105.034 0.6 61
  113.0369 0.5 51
  115.0544 4.5 463
  125.0398 0.7 72
  126.0459 3 308
  127.0556 1.2 123
  139.0539 2.1 216
  149.036 0.6 61
  150.0472 4.1 422
  151.0534 3.5 360
  152.0611 3.5 360
//