ACCESSION: MSBNK-NaToxAq-NA003222
RECORD_TITLE: 8-Prenylnaringenin; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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$SPLASH: splash10-014i-1900000000-3e22b368e8da3804b844
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0177 C3H3O+ 1 55.0178 -2.36
  68.9971 C3HO2+ 1 68.9971 -0.01
  69.0335 C4H5O+ 1 69.0335 0.75
  79.0179 C5H3O+ 1 79.0178 0.52
  81.0336 C5H5O+ 1 81.0335 1.1
  92.9971 C5HO2+ 1 92.9971 0.11
  97.0284 C5H5O2+ 1 97.0284 0.15
  99.0077 C4H3O3+ 1 99.0077 0.62
  107.0491 C7H7O+ 1 107.0491 -0.13
  109.0284 C6H5O2+ 1 109.0284 0.17
  119.0493 C8H7O+ 1 119.0491 1.26
  121.065 C8H9O+ 1 121.0648 1.64
  123.0077 C6H3O3+ 1 123.0077 0.41
  137.0233 C7H5O3+ 1 137.0233 0.15
  141.0183 C6H5O4+ 1 141.0182 0.29
  147.0442 C9H7O2+ 1 147.0441 0.82
  157.0647 C11H9O+ 1 157.0648 -0.43
  165.0183 C8H5O4+ 1 165.0182 0.56
  169.0653 C12H9O+ 1 169.0648 2.99
  179.0336 C9H7O4+ 1 179.0339 -1.43
  183.0289 C8H7O5+ 1 183.0288 0.59
  185.0596 C12H9O2+ 1 185.0597 -0.38
  197.0443 C9H9O5+ 1 197.0444 -0.8
  213.0549 C13H9O3+ 1 213.0546 1.34
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  55.0177 6766.8 18
  68.9971 7770.4 21
  69.0335 4718.9 12
  79.0179 5639.8 15
  81.0336 11502.3 31
  92.9971 6366.1 17
  97.0284 4480.2 12
  99.0077 10003.9 27
  107.0491 15767.1 42
  109.0284 4655.5 12
  119.0493 4174.9 11
  121.065 3550.3 9
  123.0077 27793.5 75
  137.0233 19059.2 51
  141.0183 8958.1 24
  147.0442 6589.9 17
  157.0647 1651.5 4
  165.0183 366812.3 999
  169.0653 1940 5
  179.0336 3867.3 10
  183.0289 13823.8 37
  185.0596 1958.1 5
  197.0443 3244.9 8
  213.0549 1513.4 4
//