ACCESSION: MSBNK-BAFG-CSL2311094031
RECORD_TITLE: Formononetin; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0v0a-0690000000-5949c15c12ec0de091f8
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  69.0016 2 13
  77.0413 3.3 21
  79.0569 3.2 21
  81.0364 1.7 11
  89.04 3.3 21
  90.0484 6.4 42
  103.0553 2 13
  105.0712 2 13
  107.0496 14 91
  108.0211 7.9 51
  115.0538 3.4 22
  118.0417 52.8 346
  128.0611 4.3 28
  129.0702 2.7 17
  133.0285 3.4 22
  133.0646 10.4 68
  136.0152 23.5 154
  137.0236 24.6 161
  141.0699 6.2 40
  142.0783 1.8 11
  152.061 11.3 74
  153.0698 9.9 64
  155.048 1.6 10
  156.0567 19.2 126
  157.0653 6.1 40
  158.0714 6.9 45
  163.0403 4.4 28
  165.0695 5.7 37
  168.0587 2 13
  169.0653 19.7 129
  170.0722 26.2 171
  171.0809 1.7 11
  180.0571 6.6 43
  181.0652 41.9 275
  182.0725 16.6 108
  183.0782 1.9 12
  184.0523 6.5 42
  185.0948 2.8 18
  195.079 8.4 55
  196.0523 8.1 53
  197.06 134.6 883
  198.0679 49.8 326
  200.0471 8.1 53
  208.0519 3.2 21
  209.0589 7.7 50
  210.0685 3 19
  211.075 1.9 12
  213.0913 80.2 526
  225.0546 71.2 467
  226.0626 121.7 798
  237.0551 114.3 750
  241.0847 1.9 12
  253.0503 152.2 999
  254.0579 70.6 463
  269.0815 101.9 668
//