ACCESSION: MSBNK-NaToxAq-NA003585
RECORD_TITLE: 8-Prenylnaringenin; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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$SPLASH: splash10-014i-4900000000-4529f90f11b43ef7c52e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.79
  55.0178 C3H3O+ 1 55.0178 -0.94
  59.0492 C3H7O+ 1 59.0491 0.18
  65.0385 C5H5+ 1 65.0386 -0.61
  67.0177 C4H3O+ 1 67.0178 -1.59
  68.9971 C3HO2+ 1 68.9971 0.02
  69.0334 C4H5O+ 1 69.0335 -0.88
  79.0179 C5H3O+ 1 79.0178 0.63
  81.0335 C5H5O+ 1 81.0335 0.24
  91.0542 C7H7+ 1 91.0542 0.13
  92.9971 C5HO2+ 1 92.9971 0.28
  97.0285 C5H5O2+ 1 97.0284 1.05
  99.0077 C4H3O3+ 1 99.0077 0.44
  103.0543 C8H7+ 1 103.0542 1.15
  107.0492 C7H7O+ 1 107.0491 0.22
  109.0284 C6H5O2+ 1 109.0284 0.38
  111.0076 C5H3O3+ 1 111.0077 -0.63
  115.0541 C9H7+ 1 115.0542 -0.88
  119.0492 C8H7O+ 1 119.0491 0.79
  121.0283 C7H5O2+ 1 121.0284 -0.7
  121.0646 C8H9O+ 1 121.0648 -1.53
  123.0077 C6H3O3+ 1 123.0077 0.57
  137.0234 C7H5O3+ 1 137.0233 0.28
  141.0184 C6H5O4+ 1 141.0182 0.85
  141.0697 C11H9+ 1 141.0699 -1.35
  147.0075 C8H3O3+ 1 147.0077 -0.85
  147.0442 C9H7O2+ 1 147.0441 0.75
  157.065 C11H9O+ 1 157.0648 1.34
  165.0183 C8H5O4+ 1 165.0182 0.46
  169.0648 C12H9O+ 1 169.0648 -0.18
  179.0337 C9H7O4+ 1 179.0339 -1.25
  183.0289 C8H7O5+ 1 183.0288 0.81
  197.0443 C9H9O5+ 1 197.0444 -0.71
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  51.0229 1684.3 7
  55.0178 9533.6 41
  59.0492 1146.1 4
  65.0385 2915.1 12
  67.0177 2470.4 10
  68.9971 27961.5 121
  69.0334 7492.6 32
  79.0179 13858.3 60
  81.0335 37348.1 162
  91.0542 5181.8 22
  92.9971 38082.6 165
  97.0285 6970.2 30
  99.0077 24565.1 107
  103.0543 1159.7 5
  107.0492 18504.3 80
  109.0284 17234.7 75
  111.0076 2840 12
  115.0541 1177.4 5
  119.0492 8827.8 38
  121.0283 2961.7 12
  121.0646 3030.3 13
  123.0077 21467.9 93
  137.0234 29639.8 129
  141.0184 5371.6 23
  141.0697 1203.9 5
  147.0075 3364.3 14
  147.0442 7375.9 32
  157.065 3739.3 16
  165.0183 229193.6 999
  169.0648 2016.6 8
  179.0337 2358.3 10
  183.0289 9459.9 41
  197.0443 1074.3 4
//