ACCESSION: MSBNK-NaToxAq-NA002813
RECORD_TITLE: Formononetin; LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+
DATE: 2020.02.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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 10.645 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9858
MS$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$SPLASH: splash10-014i-0090000000-5b6d1e591b944e492e52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0493 C7H7O+ 1 107.0491 1.16
  118.0413 C8H6O+ 1 118.0413 -0.21
  136.0155 C7H4O3+ 1 136.0155 -0.26
  137.0234 C7H5O3+ 1 137.0233 0.75
  197.0599 C13H9O2+ 1 197.0597 1.24
  213.0911 C14H13O2+ 1 213.091 0.43
  226.0625 C14H10O3+ 1 226.0624 0.13
  237.0545 C15H9O3+ 1 237.0546 -0.39
  253.0496 C15H9O4+ 1 253.0495 0.13
  254.0575 C15H10O4+ 1 254.0574 0.68
  269.081 C16H13O4+ 1 269.0808 0.55
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  107.0493 4043.5 47
  118.0413 6289.1 73
  136.0155 3831.7 44
  137.0234 2370.4 27
  197.0599 2133.2 24
  213.0911 23070.4 268
  226.0625 13936.7 162
  237.0545 14760.6 172
  253.0496 11171.9 130
  254.0575 25465.7 296
  269.081 85704 999
//