ACCESSION: MSBNK-BAFG-CSL2311094034
RECORD_TITLE: Formononetin; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0f92-0940000000-eddb44df8e8357bbcde3
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  69.0012 4.7 21
  77.0433 9 40
  79.0576 5.7 25
  80.0287 3.3 14
  81.0359 5 22
  89.0414 14.1 63
  90.0491 23.7 106
  91.0566 3.1 13
  92.0281 2.2 9
  103.0551 6.1 27
  105.0711 2.5 11
  107.0496 6.5 29
  108.0216 10.4 46
  115.0547 9.3 41
  118.0425 41.3 186
  127.0537 3.2 14
  128.0624 14.2 64
  129.0694 7.2 32
  133.0647 6.3 28
  136.0171 6.2 27
  137.0239 23.3 105
  141.0704 29.6 133
  142.0781 3.6 16
  144.0583 3.7 16
  151.054 5.6 25
  152.0628 30.9 139
  153.0703 16.8 75
  155.0504 4.7 21
  156.0578 16 72
  157.0651 8.2 36
  158.0732 5.8 26
  165.0704 5.2 23
  168.058 5.7 25
  169.0655 59.2 267
  170.0734 28.3 127
  180.058 7 31
  181.0659 52.1 234
  182.0721 10.4 46
  184.053 4.2 18
  195.0809 2.4 10
  196.0519 12 54
  197.0612 221.5 999
  198.0674 24.9 112
  200.0473 13.2 59
  208.0519 3.2 14
  209.0601 9 40
  211.0385 3.7 16
  213.0919 13.7 61
  225.0557 91.5 412
  226.0636 39 175
  237.0553 46.2 208
  253.051 86.3 389
  254.0564 5.7 25
  269.0833 3.6 16
//