ACCESSION: MSBNK-BAFG-CSL2311094035
RECORD_TITLE: Formononetin; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0gbm-2900000000-752afca91895f626124d
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  52.0363 2.4 26
  53.0436 1 11
  64.0354 2.3 25
  65.0436 3.1 34
  69.0014 6.8 76
  74.0224 1 11
  75.0277 1.9 21
  77.0423 19.9 223
  79.0571 2 22
  80.0281 4.4 49
  81.0361 7.2 80
  89.0417 66.2 743
  90.0489 36.3 407
  91.0558 5.8 65
  92.0283 6 67
  101.0394 1.5 16
  102.047 4.1 46
  103.0546 3.4 38
  105.0351 2.6 29
  107.0505 1.2 13
  108.0199 5.5 61
  115.0553 81.5 915
  116.0622 2.7 30
  118.0416 14.7 165
  126.0464 2.5 28
  127.0549 16.5 185
  128.0626 22.2 249
  129.0706 4.3 48
  131.0492 3.9 43
  136.0138 0.9 10
  137.023 7.7 86
  139.0554 13.2 148
  140.0622 3.3 37
  141.0707 88.9 999
  142.0399 1.5 16
  142.0786 1 11
  144.0565 5.9 66
  150.0458 4.4 49
  151.055 22.8 256
  152.0624 57.6 647
  153.0699 14.4 161
  155.0492 8.4 94
  156.0556 1.2 13
  157.0645 1.9 21
  163.0538 1.9 21
  165.0709 2.2 24
  168.0573 17.8 200
  169.0656 49 550
  170.0727 2.9 32
  171.0463 3.4 38
  172.0518 1.5 16
  179.0488 5.3 59
  180.0595 0.9 10
  181.0653 21 235
  183.0453 1.1 12
  195.046 1.7 19
  196.0522 9.8 110
  197.0604 81.1 911
  198.0654 1.2 13
  200.0464 2.8 31
  209.0597 1.4 15
  211.0377 1.6 17
  224.0487 2.8 31
  225.0542 19.4 218
  237.0533 3.7 41
  253.0522 6.3 70
//