ACCESSION: MSBNK-NaToxAq-NA003587
RECORD_TITLE: 8-Prenylnaringenin; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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$SPLASH: splash10-014i-8900000000-ebba00a40672717fe7da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -1.15
  65.0386 C5H5+ 1 65.0386 -0.14
  68.9971 C3HO2+ 1 68.9971 -0.1
  69.0335 C4H5O+ 1 69.0335 0.66
  79.0178 C5H3O+ 1 79.0178 -0.24
  81.0335 C5H5O+ 1 81.0335 0.52
  91.0543 C7H7+ 1 91.0542 0.38
  92.9972 C5HO2+ 1 92.9971 0.52
  97.0283 C5H5O2+ 1 97.0284 -0.76
  99.0077 C4H3O3+ 1 99.0077 0.36
  107.0492 C7H7O+ 1 107.0491 0.71
  109.0284 C6H5O2+ 1 109.0284 0.1
  111.0078 C5H3O3+ 1 111.0077 0.95
  115.0539 C9H7+ 1 115.0542 -3.07
  119.0495 C8H7O+ 1 119.0491 2.65
  121.0285 C7H5O2+ 1 121.0284 0.81
  123.0077 C6H3O3+ 1 123.0077 0.26
  137.0234 C7H5O3+ 1 137.0233 0.5
  141.0698 C11H9+ 1 141.0699 -0.81
  147.0076 C8H3O3+ 1 147.0077 -0.44
  147.044 C9H7O2+ 1 147.0441 -0.08
  157.0647 C11H9O+ 1 157.0648 -0.7
  165.0184 C8H5O4+ 1 165.0182 0.83
  183.0284 C8H7O5+ 1 183.0288 -1.94
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  55.0178 3615 46
  65.0386 2793.7 35
  68.9971 26804.7 345
  69.0335 5435.3 70
  79.0178 9105.1 117
  81.0335 28868.9 372
  91.0543 5646.2 72
  92.9972 37240.2 479
  97.0283 3767 48
  99.0077 18114.2 233
  107.0492 10907.2 140
  109.0284 10759.3 138
  111.0078 3050.3 39
  115.0539 1711.6 22
  119.0495 3812.1 49
  121.0285 1971.8 25
  123.0077 6100.1 78
  137.0234 16836.5 216
  141.0698 1770.9 22
  147.0076 1954.9 25
  147.044 1969.6 25
  157.0647 2584.8 33
  165.0184 77526.3 999
  183.0284 2078.1 26
//