ACCESSION: MSBNK-NaToxAq-NA003193
RECORD_TITLE: Formononetin; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-002b-0960000000-9d522fc9796fef0d73ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0464 C7H6+ 1 90.0464 0.14
  105.0697 C8H9+ 1 105.0699 -1.9
  107.0492 C7H7O+ 1 107.0491 0.65
  108.0209 C6H4O2+ 1 108.0206 3.28
  118.0413 C8H6O+ 1 118.0413 0.1
  133.0646 C9H9O+ 1 133.0648 -1.24
  136.0155 C7H4O3+ 1 136.0155 -0.08
  137.0233 C7H5O3+ 1 137.0233 -0.41
  152.062 C12H8+ 1 152.0621 -0.27
  153.0699 C12H9+ 1 153.0699 0.22
  156.0569 C11H8O+ 1 156.057 -0.24
  169.0648 C12H9O+ 1 169.0648 0.1
  170.0727 C12H10O+ 1 170.0726 0.55
  180.0575 C13H8O+ 1 180.057 2.84
  181.0648 C13H9O+ 1 181.0648 0.05
  182.0727 C13H10O+ 1 182.0726 0.56
  196.0516 C13H8O2+ 1 196.0519 -1.65
  197.0598 C13H9O2+ 1 197.0597 0.29
  198.0675 C13H10O2+ 1 198.0675 -0.25
  200.0471 C12H8O3+ 1 200.0468 1.4
  209.0593 C14H9O2+ 1 209.0597 -1.88
  213.0913 C14H13O2+ 1 213.091 1.44
  225.0548 C14H9O3+ 1 225.0546 0.75
  226.0624 C14H10O3+ 1 226.0624 -0.13
  237.0547 C15H9O3+ 1 237.0546 0.46
  253.0498 C15H9O4+ 1 253.0495 1.12
  254.0576 C15H10O4+ 1 254.0574 1.06
  269.0813 C16H13O4+ 1 269.0808 1.86
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  90.0464 2340.8 65
  105.0697 1237.8 34
  107.0492 2619.7 73
  108.0209 2342.5 65
  118.0413 15064.7 424
  133.0646 3551.1 100
  136.0155 3349.7 94
  137.0233 6421.9 180
  152.062 2646.9 74
  153.0699 1823.9 51
  156.0569 4799 135
  169.0648 4324 121
  170.0727 8120.9 228
  180.0575 1143.2 32
  181.0648 9961.4 280
  182.0727 3092.1 87
  196.0516 1988.3 56
  197.0598 35460 999
  198.0675 9132.3 257
  200.0471 2725.8 76
  209.0593 1551.9 43
  213.0913 9310.2 262
  225.0548 14254 401
  226.0624 22453.1 632
  237.0547 11786.8 332
  253.0498 17061.8 480
  254.0576 3915.1 110
  269.0813 3067.2 86
//