ACCESSION: MSBNK-NaToxAq-NA003190
RECORD_TITLE: Formononetin; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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 10.650 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$SPLASH: splash10-0i2i-0390000000-6dab5ecf8647282c1b4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0491 C7H7O+ 1 107.0491 0.01
  118.0414 C8H6O+ 1 118.0413 0.29
  133.0647 C9H9O+ 1 133.0648 -0.32
  136.0156 C7H4O3+ 1 136.0155 0.49
  137.0233 C7H5O3+ 1 137.0233 0.04
  153.0694 C12H9+ 1 153.0699 -2.87
  156.0567 C11H8O+ 1 156.057 -1.7
  163.0392 C9H7O3+ 1 163.039 1.63
  170.0726 C12H10O+ 1 170.0726 0.01
  181.0648 C13H9O+ 1 181.0648 0.13
  182.0729 C13H10O+ 1 182.0726 1.65
  197.0598 C13H9O2+ 1 197.0597 0.68
  198.0676 C13H10O2+ 1 198.0675 0.52
  210.0673 C14H10O2+ 1 210.0675 -1.14
  213.0911 C14H13O2+ 1 213.091 0.37
  225.0548 C14H9O3+ 1 225.0546 0.62
  226.0624 C14H10O3+ 1 226.0624 0
  237.0547 C15H9O3+ 1 237.0546 0.33
  253.0497 C15H9O4+ 1 253.0495 0.58
  254.0576 C15H10O4+ 1 254.0574 0.94
  269.081 C16H13O4+ 1 269.0808 0.5
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  107.0491 6214.6 154
  118.0414 16076.5 400
  133.0647 3714.2 92
  136.0156 6184 154
  137.0233 8314.1 207
  153.0694 1452.7 36
  156.0567 2684.2 66
  163.0392 1973.7 49
  170.0726 2537.5 63
  181.0648 5844.4 145
  182.0729 2608.8 64
  197.0598 16592.5 413
  198.0676 7661.1 190
  210.0673 1096.1 27
  213.0911 33827.4 842
  225.0548 9136.2 227
  226.0624 40098.4 999
  237.0547 26765.2 666
  253.0497 27145.5 676
  254.0576 26413.1 658
  269.081 39587.8 986
//