ACCESSION: MSBNK-BAFG-CSL2311094025
RECORD_TITLE: Formononetin; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-000i-9500000000-9b92c4f1528c9e35c903
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  53.0082 0.4 10
  53.0428 0.4 10
  60.0061 1.5 39
  62.058 0.5 13
  64.0364 2.4 63
  65.0427 7.3 194
  69.0003 1.9 50
  73.0108 0.8 21
  74.0186 11 293
  75.0266 6.4 170
  75.05 0.6 15
  76.0341 3.1 82
  77.042 6.4 170
  78.051 1 26
  81.0362 0.6 15
  85.0096 0.8 21
  86.0185 1.9 50
  87.0255 3.1 82
  88.0339 1.1 29
  89.0412 37.5 999
  89.0829 0.6 15
  90.0485 0.5 13
  91.0562 0.9 23
  92.0297 0.5 13
  98.0159 3.7 98
  99.0236 1.9 50
  101.0413 0.7 18
  102.0467 2.5 66
  102.0701 0.5 13
  110.0146 0.7 18
  113.0399 3.9 103
  114.0474 1.1 29
  115.0544 13.9 370
  122.0179 0.7 18
  125.0366 0.5 13
  126.0459 4.2 111
  127.0541 1.1 29
  128.0631 0.7 18
  137.0401 0.7 18
  138.0444 0.8 21
  139.0546 11.4 303
  149.0381 1.2 31
  150.0464 7.1 189
  151.0549 3.4 90
  152.0618 1.6 42
//