ACCESSION: MSBNK-BAFG-CSL2311094036
RECORD_TITLE: Formononetin; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-000i-9300000000-9ec4fa19a2a4b96bf366
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  53.0069 0.7 28
  60.0056 2.3 93
  62.0633 0.5 20
  64.0357 1.9 76
  65.0425 4 161
  69.003 1.6 64
  73.0097 1.1 44
  74.0179 13.3 537
  75.0253 5.5 222
  75.048 0.6 24
  76.033 1.6 64
  77.0415 4.3 173
  78.0508 0.8 32
  85.0097 1.2 48
  86.0169 3.2 129
  86.0294 0.6 24
  87.0245 3.6 145
  88.0344 0.9 36
  89.0406 24.7 999
  89.0807 0.6 24
  90.0487 0.7 28
  98.015 3.6 145
  99.0231 1.1 44
  102.0487 1.4 56
  102.0609 0.5 20
  110.0136 0.6 24
  113.0395 2.9 117
  114.0475 0.8 32
  115.0545 5.6 226
  122.0155 0.9 36
  125.0375 0.7 28
  126.0471 1.6 64
  127.0579 0.6 24
  137.0361 0.5 20
  138.0468 0.6 24
  139.0539 5.6 226
  139.0802 0.6 24
  149.0378 0.7 28
  150.0455 3.5 141
  151.0557 1.2 48
//