ACCESSION: MSBNK-NaToxAq-NA003558
RECORD_TITLE: Formononetin; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-00ke-1910000000-2b216d9d4aac16c426b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9971 C3HO2+ 1 68.9971 -0.32
  77.0387 C6H5+ 1 77.0386 1.01
  79.0541 C6H7+ 1 79.0542 -1.89
  81.0336 C5H5O+ 1 81.0335 1.56
  90.0464 C7H6+ 1 90.0464 -0.44
  108.0206 C6H4O2+ 1 108.0206 -0.19
  115.0542 C9H7+ 1 115.0542 -0.49
  118.0413 C8H6O+ 1 118.0413 -0.37
  128.0618 C10H8+ 1 128.0621 -1.6
  129.0697 C10H9+ 1 129.0699 -1.47
  137.0233 C7H5O3+ 1 137.0233 -0.05
  141.0699 C11H9+ 1 141.0699 0.27
  144.0569 C10H8O+ 1 144.057 -0.65
  152.062 C12H8+ 1 152.0621 -0.05
  153.0701 C12H9+ 1 153.0699 1.14
  156.0562 C11H8O+ 1 156.057 -4.61
  157.0648 C11H9O+ 1 157.0648 0.17
  158.0731 C11H10O+ 1 158.0726 3.16
  168.0573 C12H8O+ 1 168.057 2.09
  169.0648 C12H9O+ 1 169.0648 -0.18
  170.0725 C12H10O+ 1 170.0726 -0.46
  181.0648 C13H9O+ 1 181.0648 0.12
  196.0515 C13H8O2+ 1 196.0519 -1.86
  197.0596 C13H9O2+ 1 197.0597 -0.7
  198.0666 C13H10O2+ 1 198.0675 -4.86
  200.0466 C12H8O3+ 1 200.0468 -1.19
  225.0545 C14H9O3+ 1 225.0546 -0.63
  237.054 C15H9O3+ 1 237.0546 -2.5
  253.0492 C15H9O4+ 1 253.0495 -1.46
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  68.9971 1435.3 32
  77.0387 1449.6 32
  79.0541 1239.9 27
  81.0336 2734.6 61
  90.0464 14581.3 326
  108.0206 2923.2 65
  115.0542 1421.1 31
  118.0413 9374.7 209
  128.0618 3557.1 79
  129.0697 3066.9 68
  137.0233 5529.8 123
  141.0699 9793.2 218
  144.0569 1388.5 31
  152.062 7122.5 159
  153.0701 4334.9 96
  156.0562 2110.2 47
  157.0648 1292.8 28
  158.0731 1132.1 25
  168.0573 1320.3 29
  169.0648 15605.9 348
  170.0725 5957.3 133
  181.0648 11063.1 247
  196.0515 1336.7 29
  197.0596 44679.3 999
  198.0666 1340.2 29
  200.0466 2637.6 58
  225.0545 15741.8 351
  237.054 2985.2 66
  253.0492 5236.3 117
//