ACCESSION: MSBNK-NaToxAq-NA003554
RECORD_TITLE: Formononetin; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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$SPLASH: splash10-002b-0940000000-3f90e6ee31381d136d3a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9972 C3HO2+ 1 68.9971 1.01
  79.0542 C6H7+ 1 79.0542 -0.25
  81.0334 C5H5O+ 1 81.0335 -1.45
  90.0464 C7H6+ 1 90.0464 0.33
  103.0542 C8H7+ 1 103.0542 -0.55
  105.0699 C8H9+ 1 105.0699 0.41
  107.0491 C7H7O+ 1 107.0491 -0.57
  108.0207 C6H4O2+ 1 108.0206 1.22
  118.0414 C8H6O+ 1 118.0413 0.4
  128.0621 C10H8+ 1 128.0621 0.07
  129.0697 C10H9+ 1 129.0699 -0.99
  133.0648 C9H9O+ 1 133.0648 0.15
  136.0155 C7H4O3+ 1 136.0155 0.28
  137.0234 C7H5O3+ 1 137.0233 0.5
  141.0699 C11H9+ 1 141.0699 0.16
  142.0772 C11H10+ 1 142.0777 -3.28
  152.0622 C12H8+ 1 152.0621 0.76
  153.0701 C12H9+ 1 153.0699 1.14
  156.057 C11H8O+ 1 156.057 0.47
  157.065 C11H9O+ 1 157.0648 1.53
  158.0725 C11H10O+ 1 158.0726 -0.61
  165.0702 C13H9+ 1 165.0699 1.91
  168.0562 C12H8O+ 1 168.057 -4.36
  169.065 C12H9O+ 1 169.0648 0.99
  170.0728 C12H10O+ 1 170.0726 0.8
  180.0569 C13H8O+ 1 180.057 -0.13
  181.0649 C13H9O+ 1 181.0648 0.46
  182.0729 C13H10O+ 1 182.0726 1.37
  184.052 C12H8O2+ 1 184.0519 0.57
  195.0798 C14H11O+ 1 195.0804 -3.16
  196.0522 C13H8O2+ 1 196.0519 1.72
  197.0597 C13H9O2+ 1 197.0597 0
  198.0676 C13H10O2+ 1 198.0675 0.15
  200.0469 C12H8O3+ 1 200.0468 0.64
  209.0596 C14H9O2+ 1 209.0597 -0.31
  211.0388 C13H7O3+ 1 211.039 -0.72
  213.0909 C14H13O2+ 1 213.091 -0.55
  225.0546 C14H9O3+ 1 225.0546 -0.01
  226.0624 C14H10O3+ 1 226.0624 -0.29
  237.0546 C15H9O3+ 1 237.0546 -0.18
  253.0496 C15H9O4+ 1 253.0495 0.35
  254.0575 C15H10O4+ 1 254.0574 0.6
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  68.9972 1783 19
  79.0542 1254.6 13
  81.0334 1031.7 11
  90.0464 9476.9 105
  103.0542 3191 35
  105.0699 2736.3 30
  107.0491 3149.3 34
  108.0207 6765 74
  118.0414 25422.1 281
  128.0621 2530.3 28
  129.0697 1651.2 18
  133.0648 7146.6 79
  136.0155 5546.6 61
  137.0234 16394.8 181
  141.0699 2324.5 25
  142.0772 1400.8 15
  152.0622 8541 94
  153.0701 5445.7 60
  156.057 10545.9 116
  157.065 3525.6 39
  158.0725 3734.1 41
  165.0702 2499.3 27
  168.0562 1031.9 11
  169.065 15918.2 176
  170.0728 17042.1 188
  180.0569 3281 36
  181.0649 22788.4 252
  182.0729 4798.4 53
  184.052 3182.1 35
  195.0798 1762.3 19
  196.0522 2714.8 30
  197.0597 90164.5 999
  198.0676 16709.9 185
  200.0469 7919.9 87
  209.0596 4065.6 45
  211.0388 2288 25
  213.0909 12120.2 134
  225.0546 40369.6 447
  226.0624 33399.8 370
  237.0546 19109.1 211
  253.0496 31663.2 350
  254.0575 3132.9 34
//