ACCESSION: MSBNK-NaToxAq-NA003219
RECORD_TITLE: 8-Prenylnaringenin; LC-ESI-ITFT; MS2; CE: 60%; 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 2299

CH$NAME: 8-Prenylnaringenin
CH$NAME: (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₀O₅
CH$EXACT_MASS: 340.1311
CH$SMILES: CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)O)C
CH$IUPAC: InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1
CH$LINK: CAS 53846-50-7
CH$LINK: CHEBI 50207
CH$LINK: KEGG C18023
CH$LINK: PUBCHEM CID:480764
CH$LINK: INCHIKEY LPEPZZAVFJPLNZ-SFHVURJKSA-N
CH$LINK: CHEMSPIDER 421848
CH$LINK: COMPTOX DTXSID60333083

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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 11.902 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 341.1384
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$SPLASH: splash10-014i-0900000000-eef6cedf480e8fe62c87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.84
  68.9973 C3HO2+ 1 68.9971 2.42
  97.0285 C5H5O2+ 1 97.0284 0.93
  99.0075 C4H3O3+ 1 99.0077 -1.92
  107.0492 C7H7O+ 1 107.0491 0.15
  119.0492 C8H7O+ 1 119.0491 0.81
  121.0648 C8H9O+ 1 121.0648 0.44
  123.0078 C6H3O3+ 1 123.0077 0.78
  137.0234 C7H5O3+ 1 137.0233 0.59
  141.0183 C6H5O4+ 1 141.0182 0.72
  147.0442 C9H7O2+ 1 147.0441 0.93
  165.0184 C8H5O4+ 1 165.0182 0.83
  169.0652 C12H9O+ 1 169.0648 2.18
  179.034 C9H7O4+ 1 179.0339 0.36
  183.029 C8H7O5+ 1 183.0288 1.09
  191.0341 C10H7O4+ 1 191.0339 1.19
  197.0444 C9H9O5+ 1 197.0444 -0.18
  197.0598 C13H9O2+ 1 197.0597 0.53
  213.0545 C13H9O3+ 1 213.0546 -0.74
  243.0648 C14H11O4+ 1 243.0652 -1.55
  267.0652 C16H11O4+ 1 267.0652 0.14
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  55.0178 9250.3 13
  68.9973 2469.5 3
  97.0285 1842.9 2
  99.0075 1372.2 2
  107.0492 20870.9 30
  119.0492 3541.5 5
  121.0648 8779.4 12
  123.0078 29940.3 44
  137.0234 9374.4 13
  141.0183 9836.6 14
  147.0442 15761.1 23
  165.0184 675309.9 999
  169.0652 1901.4 2
  179.034 10183.7 15
  183.029 30927.1 45
  191.0341 3255.1 4
  197.0444 6674.2 9
  197.0598 2272.1 3
  213.0545 2752.5 4
  243.0648 3294.1 4
  267.0652 3415.7 5
//