ACCESSION: MSBNK-BAFG-CSL2311094033
RECORD_TITLE: Formononetin; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-00kr-8900000000-2a6c6edb382ff5ce02c6
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  53.0441 0.6 9
  60.005 0.7 11
  64.0345 3.9 64
  65.0431 6.2 102
  69.0005 3 49
  74.0182 6.6 109
  75.0255 6.3 104
  76.0348 2.1 34
  77.0411 14.1 233
  78.0507 1.4 23
  81.0351 1.5 24
  86.0158 1.1 18
  87.025 1.6 26
  88.0335 1.2 19
  89.0414 60.3 999
  90.0498 2.7 44
  91.0552 2.3 38
  92.0263 1.2 19
  98.0151 1.7 28
  99.0247 1.6 26
  101.0384 1.4 23
  102.0473 5 82
  113.0385 3.1 51
  114.0479 1.9 31
  115.0548 47.6 788
  118.0402 0.7 11
  125.0387 1.5 24
  126.0468 6.9 114
  127.0545 4 66
  128.0622 2.5 41
  138.047 1 16
  139.0542 23.8 394
  140.0632 1.3 21
  141.0701 1.5 24
  149.0369 0.8 13
  150.0465 10 165
  151.0541 8.6 142
  152.0624 8 132
  163.0513 0.6 9
  168.0564 1.6 26
//