ACCESSION: MSBNK-NaToxAq-NA003556
RECORD_TITLE: Formononetin; LC-ESI-ITFT; MS2; CE: 95%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2291

CH$NAME: Formononetin
CH$NAME: 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₂O₄
CH$EXACT_MASS: 268.0736
CH$SMILES: COc1ccc(cc1)c2coc3cc(ccc3c2=O)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$LINK: CHEBI 18088
CH$LINK: KEGG C00858
CH$LINK: LIPIDMAPS LMPK12050037
CH$LINK: PUBCHEM CID:5280378
CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4444070
CH$LINK: COMPTOX DTXSID4022311

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.629 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9859
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0808
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1

PK$SPLASH: splash10-00kb-0920000000-870945681bd0a8dfca7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.997 C3HO2+ 1 68.9971 -1.64
  77.039 C6H5+ 1 77.0386 4.87
  79.0542 C6H7+ 1 79.0542 -0.54
  81.0334 C5H5O+ 1 81.0335 -1.17
  90.0464 C7H6+ 1 90.0464 0.33
  103.0542 C8H7+ 1 103.0542 -0.18
  107.0493 C7H7O+ 1 107.0491 1.93
  108.0206 C6H4O2+ 1 108.0206 -0.12
  118.0413 C8H6O+ 1 118.0413 0.14
  128.0622 C10H8+ 1 128.0621 1.38
  129.0699 C10H9+ 1 129.0699 0.19
  133.0648 C9H9O+ 1 133.0648 0.15
  136.0159 C7H4O3+ 1 136.0155 2.75
  137.0233 C7H5O3+ 1 137.0233 -0.05
  141.07 C11H9+ 1 141.0699 0.7
  142.0776 C11H10+ 1 142.0777 -1.03
  144.0568 C10H8O+ 1 144.057 -1.5
  152.0622 C12H8+ 1 152.0621 0.86
  153.07 C12H9+ 1 153.0699 0.64
  155.0499 C11H7O+ 1 155.0491 4.71
  156.0571 C11H8O+ 1 156.057 0.96
  157.0646 C11H9O+ 1 157.0648 -1.09
  158.0727 C11H10O+ 1 158.0726 0.26
  169.0648 C12H9O+ 1 169.0648 0.27
  170.0727 C12H10O+ 1 170.0726 0.35
  180.0565 C13H8O+ 1 180.057 -2.84
  181.0649 C13H9O+ 1 181.0648 0.46
  182.0732 C13H10O+ 1 182.0726 3.05
  184.0524 C12H8O2+ 1 184.0519 3.06
  196.052 C13H8O2+ 1 196.0519 0.4
  197.0597 C13H9O2+ 1 197.0597 -0.23
  198.0677 C13H10O2+ 1 198.0675 1
  200.0471 C12H8O3+ 1 200.0468 1.55
  209.0595 C14H9O2+ 1 209.0597 -1.19
  213.091 C14H13O2+ 1 213.091 0.02
  225.0546 C14H9O3+ 1 225.0546 -0.22
  226.0623 C14H10O3+ 1 226.0624 -0.42
  237.0546 C15H9O3+ 1 237.0546 -0.12
  253.0496 C15H9O4+ 1 253.0495 0.35
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  68.997 1559.8 24
  77.039 1148.5 18
  79.0542 2323.3 36
  81.0334 1106.5 17
  90.0464 12696.6 201
  103.0542 1599.6 25
  107.0493 1697.6 26
  108.0206 5735.9 90
  118.0413 16332.7 258
  128.0622 3707.7 58
  129.0699 2439.9 38
  133.0648 3423.3 54
  136.0159 2761.5 43
  137.0233 9862.5 156
  141.07 5278.8 83
  142.0776 1398 22
  144.0568 1184.3 18
  152.0622 9659.8 152
  153.07 5600.6 88
  155.0499 1514.5 23
  156.0571 4695 74
  157.0646 3675.4 58
  158.0727 1708.4 27
  169.0648 18631.7 295
  170.0727 11152.8 176
  180.0565 2369.8 37
  181.0649 15746.6 249
  182.0732 1350.4 21
  184.0524 1322.9 20
  196.052 2028.1 32
  197.0597 63076.7 999
  198.0677 6103.5 96
  200.0471 4370.6 69
  209.0595 2120.4 33
  213.091 1623.8 25
  225.0546 29776.4 471
  226.0623 8174.7 129
  237.0546 8302.5 131
  253.0496 11709.8 185
//