ACCESSION: MSBNK-NaToxAq-NA003588
RECORD_TITLE: 8-Prenylnaringenin; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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 11.913 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 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$SPLASH: splash10-014l-9500000000-5f117869f22506d784d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0227 C4H3+ 1 51.0229 -4.53
  55.0178 C3H3O+ 1 55.0178 -0.87
  65.0387 C5H5+ 1 65.0386 2.55
  67.0177 C4H3O+ 1 67.0178 -2.27
  68.9971 C3HO2+ 1 68.9971 0.35
  69.0335 C4H5O+ 1 69.0335 0.44
  79.0178 C5H3O+ 1 79.0178 0.05
  81.0335 C5H5O+ 1 81.0335 0.62
  91.0543 C7H7+ 1 91.0542 0.38
  92.9971 C5HO2+ 1 92.9971 0.28
  97.0284 C5H5O2+ 1 97.0284 -0.37
  99.0077 C4H3O3+ 1 99.0077 0.52
  103.054 C8H7+ 1 103.0542 -2.62
  107.0492 C7H7O+ 1 107.0491 0.5
  109.0285 C6H5O2+ 1 109.0284 0.73
  111.0072 C5H3O3+ 1 111.0077 -4.07
  115.0541 C9H7+ 1 115.0542 -0.95
  119.0495 C8H7O+ 1 119.0491 2.84
  123.0077 C6H3O3+ 1 123.0077 -0.05
  137.0234 C7H5O3+ 1 137.0233 0.28
  157.0651 C11H9O+ 1 157.0648 1.73
  165.0183 C8H5O4+ 1 165.0182 0.56
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  51.0227 1626.5 40
  55.0178 3059.2 75
  65.0387 1625.9 40
  67.0177 1673.9 41
  68.9971 26789 661
  69.0335 3923.9 96
  79.0178 6410.3 158
  81.0335 23416.2 578
  91.0543 3839.8 94
  92.9971 37062.5 915
  97.0284 2541.3 62
  99.0077 13915.1 343
  103.054 1391.1 34
  107.0492 7157.4 176
  109.0285 8377.1 206
  111.0072 1671.9 41
  115.0541 1654.6 40
  119.0495 2799.3 69
  123.0077 4340.7 107
  137.0234 10116.4 249
  157.0651 2075.1 51
  165.0183 40433.5 999
//