ACCESSION: MSBNK-NaToxAq-NA003220
RECORD_TITLE: 8-Prenylnaringenin; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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$SPLASH: splash10-014i-0900000000-0de560b1d78f37791b8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0177 C3H3O+ 1 55.0178 -1.67
  68.9971 C3HO2+ 1 68.9971 0.43
  69.0336 C4H5O+ 1 69.0335 0.86
  79.018 C5H3O+ 1 79.0178 1.39
  81.0336 C5H5O+ 1 81.0335 1.1
  92.9973 C5HO2+ 1 92.9971 1.66
  97.0285 C5H5O2+ 1 97.0284 0.46
  99.0078 C4H3O3+ 1 99.0077 1.78
  107.0492 C7H7O+ 1 107.0491 0.65
  109.0286 C6H5O2+ 1 109.0284 1.99
  119.0491 C8H7O+ 1 119.0491 -0.53
  121.0649 C8H9O+ 1 121.0648 0.88
  123.0077 C6H3O3+ 1 123.0077 0.47
  137.0233 C7H5O3+ 1 137.0233 0.15
  141.0183 C6H5O4+ 1 141.0182 0.5
  147.0441 C9H7O2+ 1 147.0441 0.51
  165.0183 C8H5O4+ 1 165.0182 0.65
  169.0652 C12H9O+ 1 169.0648 2.54
  171.0444 C11H7O2+ 1 171.0441 2.12
  179.0339 C9H7O4+ 1 179.0339 -0.15
  183.0289 C8H7O5+ 1 183.0288 0.59
  185.0596 C12H9O2+ 1 185.0597 -0.38
  191.0335 C10H7O4+ 1 191.0339 -2.08
  197.0444 C9H9O5+ 1 197.0444 -0.03
  197.0596 C13H9O2+ 1 197.0597 -0.79
  211.0756 C14H11O2+ 1 211.0754 1.39
  213.0551 C13H9O3+ 1 213.0546 2.2
  243.0655 C14H11O4+ 1 243.0652 1.46
  267.0642 C16H11O4+ 1 267.0652 -3.51
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  55.0177 12115 18
  68.9971 4353 6
  69.0336 2137.2 3
  79.018 4056.6 6
  81.0336 4248.1 6
  92.9973 1860 2
  97.0285 2820.3 4
  99.0078 2924.9 4
  107.0492 22733.4 35
  109.0286 1416.5 2
  119.0491 5116 7
  121.0649 7025.8 10
  123.0077 35798.7 55
  137.0233 13077.9 20
  141.0183 12691.8 19
  147.0441 13510.8 21
  165.0183 642135.6 999
  169.0652 1591.2 2
  171.0444 1952.7 3
  179.0339 9337.5 14
  183.0289 26854.4 41
  185.0596 1952.5 3
  191.0335 3045.2 4
  197.0444 5175.4 8
  197.0596 2213.8 3
  211.0756 1386.2 2
  213.0551 3187.2 4
  243.0655 1710.7 2
  267.0642 1699.2 2
//