ACCESSION: MSBNK-BAFG-CSL2311094029
RECORD_TITLE: Formononetin; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-00kr-9700000000-c28bd2fabd2075885bc8
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  52.0365 1.2 23
  53.0078 0.5 9
  60.0052 0.6 11
  61.0406 0.8 15
  64.0357 3 58
  65.0439 5.7 112
  69.0014 3.1 60
  73.0109 0.7 13
  74.0189 9.1 178
  75.0266 7.2 141
  76.0341 3 58
  77.0416 11.2 220
  78.0503 1.2 23
  81.0362 0.6 11
  86.0181 1.4 27
  87.0256 2.4 47
  88.0316 1.3 25
  89.0416 50.8 999
  90.0479 1.2 23
  91.0563 1.8 35
  98.0172 2.5 49
  99.0243 2.3 45
  101.0378 1.5 29
  102.0473 4.2 82
  102.0667 0.6 11
  113.0382 3.6 70
  114.0476 1.6 31
  115.0549 28.6 562
  125.0379 1.1 21
  126.0464 5.7 112
  127.0554 1.2 23
  128.0642 0.9 17
  138.0476 1 19
  139.055 17.7 348
  139.0877 0.7 13
  141.071 0.7 13
  149.0416 0.9 17
  150.0468 9.6 188
  151.0548 5.2 102
  152.0631 6.7 131
//