ACCESSION: MSBNK-NaToxAq-NA003191
RECORD_TITLE: Formononetin; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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$SPLASH: splash10-0fvj-0690000000-3b59cb9fe75e68c1ec1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0491 C7H7O+ 1 107.0491 -0.06
  108.021 C6H4O2+ 1 108.0206 4.19
  118.0413 C8H6O+ 1 118.0413 0.23
  133.0647 C9H9O+ 1 133.0648 -1.01
  136.0156 C7H4O3+ 1 136.0155 0.71
  137.0232 C7H5O3+ 1 137.0233 -0.63
  152.0622 C12H8+ 1 152.0621 0.83
  153.0702 C12H9+ 1 153.0699 2.31
  156.057 C11H8O+ 1 156.057 0.16
  157.065 C11H9O+ 1 157.0648 1.31
  169.0653 C12H9O+ 1 169.0648 3.17
  170.0729 C12H10O+ 1 170.0726 1.9
  181.0647 C13H9O+ 1 181.0648 -0.63
  182.0726 C13H10O+ 1 182.0726 0.05
  196.052 C13H8O2+ 1 196.0519 0.37
  197.0597 C13H9O2+ 1 197.0597 0.06
  198.0676 C13H10O2+ 1 198.0675 0.37
  209.0601 C14H9O2+ 1 209.0597 1.99
  213.091 C14H13O2+ 1 213.091 0.01
  225.0548 C14H9O3+ 1 225.0546 0.82
  226.0624 C14H10O3+ 1 226.0624 -0.2
  237.0547 C15H9O3+ 1 237.0546 0.2
  253.0496 C15H9O4+ 1 253.0495 0.22
  254.0576 C15H10O4+ 1 254.0574 1.12
  269.0808 C16H13O4+ 1 269.0808 -0.07
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  107.0491 2885.2 80
  108.021 1804.7 50
  118.0413 14397.7 404
  133.0647 5312.3 149
  136.0156 6850.6 192
  137.0232 7342.7 206
  152.0622 1276.5 35
  153.0702 1543.2 43
  156.057 4997.5 140
  157.065 1634.2 45
  169.0653 1682 47
  170.0729 4222 118
  181.0647 6812.2 191
  182.0726 2608.7 73
  196.052 1255.8 35
  197.0597 22609.9 634
  198.0676 8271.9 232
  209.0601 1683.3 47
  213.091 20547.8 576
  225.0548 10355.2 290
  226.0624 35586.7 999
  237.0547 19274.2 541
  253.0496 21397.9 600
  254.0576 12643 354
  269.0808 15852.7 445
//