ACCESSION: MSBNK-BAFG-CSL2311094039
RECORD_TITLE: Formononetin; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0fri-4900000000-c249fa07f8a0e9105fa1
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  64.0353 3.9 32
  65.043 5.6 47
  69.0011 5.6 47
  74.0187 3.4 28
  75.0255 5.6 47
  76.0342 1.3 10
  77.0419 20.1 170
  78.0502 2 16
  80.0303 1.3 10
  81.0373 5.6 47
  89.0414 91.4 773
  90.049 13.8 116
  91.0565 6.4 54
  92.028 3.3 27
  101.0398 2 16
  102.0473 6.8 57
  103.0545 1.4 11
  105.034 1.3 10
  113.039 1.6 13
  114.0465 2.4 20
  115.0553 118.1 999
  118.0415 3.3 27
  125.0374 2.1 17
  126.0468 7.4 62
  127.0538 13.1 110
  128.0623 11.2 94
  131.0503 1.6 13
  137.0234 1.3 10
  139.054 29.2 247
  140.0615 5.1 43
  141.07 27 228
  142.0415 1.5 12
  149.0409 1.7 14
  150.0465 13 109
  151.0541 19.9 168
  152.062 38 321
  153.072 1.6 13
  155.0482 1.6 13
  168.0573 11.3 95
  169.0646 5.4 45
  171.0436 1.3 10
  179.0486 1.9 16
  181.0657 1.8 15
  196.0521 3.2 27
  197.0591 4.2 35
//