ACCESSION: MSBNK-NaToxAq-NA003586
RECORD_TITLE: 8-Prenylnaringenin; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-014i-6900000000-52c546e344e2fafbd535
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -3.41
  55.0178 C3H3O+ 1 55.0178 -0.18
  59.049 C3H7O+ 1 59.0491 -3.18
  65.0385 C5H5+ 1 65.0386 -0.73
  67.0178 C4H3O+ 1 67.0178 -0.91
  68.9972 C3HO2+ 1 68.9971 0.79
  69.0335 C4H5O+ 1 69.0335 0.55
  79.0179 C5H3O+ 1 79.0178 1.12
  81.0336 C5H5O+ 1 81.0335 1.09
  91.0544 C7H7+ 1 91.0542 1.47
  92.9972 C5HO2+ 1 92.9971 0.93
  97.0285 C5H5O2+ 1 97.0284 1.13
  99.0078 C4H3O3+ 1 99.0077 0.98
  107.0492 C7H7O+ 1 107.0491 0.86
  109.0285 C6H5O2+ 1 109.0284 0.8
  111.0078 C5H3O3+ 1 111.0077 1.15
  115.0544 C9H7+ 1 115.0542 1.57
  119.0492 C8H7O+ 1 119.0491 0.6
  121.0285 C7H5O2+ 1 121.0284 1.19
  121.0649 C8H9O+ 1 121.0648 1.24
  123.0078 C6H3O3+ 1 123.0077 0.95
  137.0235 C7H5O3+ 1 137.0233 0.95
  141.0184 C6H5O4+ 1 141.0182 0.85
  147.0082 C8H3O3+ 1 147.0077 3.4
  147.0442 C9H7O2+ 1 147.0441 0.64
  157.0652 C11H9O+ 1 157.0648 2.31
  165.0184 C8H5O4+ 1 165.0182 1.2
  183.029 C8H7O5+ 1 183.0288 0.9
  185.0598 C12H9O2+ 1 185.0597 0.56
  197.0453 C9H9O5+ 1 197.0444 4.4
  197.0601 C13H9O2+ 1 197.0597 1.86
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  51.0228 1555.5 10
  55.0178 5772.4 40
  59.049 1433.7 10
  65.0385 2700 18
  67.0178 1597.8 11
  68.9972 33749 237
  69.0335 7192.4 50
  79.0179 12424.3 87
  81.0336 36897.6 259
  91.0544 6886 48
  92.9972 41590.3 292
  97.0285 5884.4 41
  99.0078 23061.8 162
  107.0492 14473.7 101
  109.0285 14236.6 100
  111.0078 3531.9 24
  115.0544 1346.4 9
  119.0492 6301.1 44
  121.0285 3065.7 21
  121.0649 1466.7 10
  123.0078 11598.2 81
  137.0235 26279 184
  141.0184 3632.8 25
  147.0082 2103.8 14
  147.0442 3363.3 23
  157.0652 3795.4 26
  165.0184 142019.2 999
  183.029 5058.8 35
  185.0598 1344.2 9
  197.0453 1284.4 9
  197.0601 1123.2 7
//