ACCESSION: MSBNK-BAFG-CSL2311094040
RECORD_TITLE: Formononetin; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00kr-6900000000-1779b2f4dae19a131b5d
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  52.0354 1.1 16
  53.0109 0.7 10
  64.0338 5 72
  65.0434 6.6 96
  69.0008 3.2 46
  74.0189 4.2 61
  75.0257 5.8 84
  76.0344 1.5 21
  77.0419 15.4 224
  78.0513 2.1 30
  80.0276 0.9 13
  81.0363 1.7 24
  87.0242 1 14
  88.0322 1.1 16
  89.0416 67.3 980
  89.0804 0.8 11
  90.0478 5.7 83
  91.0573 5.3 77
  92.0286 1.9 27
  98.0183 1 14
  99.024 1.4 20
  101.0393 1.5 21
  102.0474 5.1 74
  103.0541 0.9 13
  108.0213 0.9 13
  113.0388 3.4 49
  114.0477 2.7 39
  115.0553 68.6 999
  118.0433 1.5 21
  125.0374 1.3 18
  126.0468 5.6 81
  127.0544 6.4 93
  128.0627 5 72
  138.0466 0.9 13
  139.055 26.6 387
  140.0635 2.7 39
  141.0704 5.8 84
  149.0404 0.8 11
  150.0474 12 174
  151.0542 14.2 206
  152.0625 16.4 238
  163.0562 0.8 11
  168.0566 3.6 52
  169.0642 0.8 11
  179.053 0.9 13
//