ACCESSION: MSBNK-BAFG-CSL2311094038
RECORD_TITLE: Formononetin; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.09
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$NAME: Formononetin
CH$COMPOUND_CLASS: Metabolite; Metabolite; Pharmaceutical
CH$FORMULA: C₁₆H₁₂O₄
CH$EXACT_MASS: 268.0736
CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O
CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
CH$LINK: CAS 485-72-3
CH$LINK: INCHIKEY HKQYGTCOTHHOMP-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 10.093 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 269.0808
MS$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$SPLASH: splash10-0gbl-3900000000-40933e643d5fb2201142
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  64.0357 4.3 39
  65.0427 4.1 37
  69.002 6.2 56
  75.0264 2.9 26
  77.0421 19.5 177
  80.0298 2.5 22
  81.0364 7.1 64
  89.042 73 664
  90.0488 21.2 192
  91.0565 6.5 59
  92.0284 4.7 42
  101.0394 1.8 16
  102.0462 4.9 44
  103.0547 1.8 16
  105.0356 1.5 13
  108.022 2.3 20
  115.0561 109.8 999
  116.0633 1.7 15
  118.041 5.7 51
  125.0383 1.2 10
  126.047 4.5 40
  127.0548 16.2 147
  128.0626 14.7 133
  129.0687 1.3 11
  131.0484 2 18
  137.0228 4.1 37
  139.0553 20.7 188
  140.0631 4.4 40
  141.071 51.4 467
  142.0435 1.6 14
  144.0562 1.8 16
  150.0477 7.1 64
  151.0555 23.9 217
  152.063 43.8 398
  153.0711 5.9 53
  155.0494 5.1 46
  163.0546 1.4 12
  165.0696 1.2 10
  168.0581 14.6 132
  169.066 18.8 171
  171.0464 2.6 23
  179.0509 3.8 34
  181.0648 5.9 53
  196.0521 6.2 56
  197.0611 19.1 173
  225.0568 2.6 23
//