ACCESSION: MSBNK-NaToxAq-NA003223
RECORD_TITLE: 8-Prenylnaringenin; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-014i-1900000000-d5030df4c8f5bc958be4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -1.46
  68.9971 C3HO2+ 1 68.9971 -0.45
  69.0334 C4H5O+ 1 69.0335 -0.91
  79.0178 C5H3O+ 1 79.0178 -0.16
  81.0335 C5H5O+ 1 81.0335 0.53
  92.9971 C5HO2+ 1 92.9971 0.19
  97.0285 C5H5O2+ 1 97.0284 0.93
  99.0077 C4H3O3+ 1 99.0077 0.55
  107.0492 C7H7O+ 1 107.0491 0.58
  109.0283 C6H5O2+ 1 109.0284 -1.09
  119.0491 C8H7O+ 1 119.0491 -0.02
  121.0648 C8H9O+ 1 121.0648 -0.31
  123.0077 C6H3O3+ 1 123.0077 0.47
  137.0234 C7H5O3+ 1 137.0233 0.26
  141.0183 C6H5O4+ 1 141.0182 0.4
  147.0075 C8H3O3+ 1 147.0077 -0.99
  147.044 C9H7O2+ 1 147.0441 -0.63
  157.0649 C11H9O+ 1 157.0648 0.83
  165.0183 C8H5O4+ 1 165.0182 0.46
  169.0652 C12H9O+ 1 169.0648 2.63
  179.034 C9H7O4+ 1 179.0339 0.88
  183.029 C8H7O5+ 1 183.0288 0.84
  197.0452 C9H9O5+ 1 197.0444 3.61
  197.0605 C13H9O2+ 1 197.0597 4.01
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  55.0178 8709.5 34
  68.9971 10650.6 41
  69.0334 4333.8 16
  79.0178 6713.5 26
  81.0335 13726.5 53
  92.9971 10846.1 42
  97.0285 4092.4 16
  99.0077 9307.7 36
  107.0492 12687.6 49
  109.0283 5579.3 21
  119.0491 3737.9 14
  121.0648 2970.1 11
  123.0077 20279.6 79
  137.0234 19949.9 78
  141.0183 6014.8 23
  147.0075 1202 4
  147.044 4322.3 16
  157.0649 3104.3 12
  165.0183 255319.2 999
  169.0652 1633.7 6
  179.034 1803.7 7
  183.029 8593.1 33
  197.0452 2100.3 8
  197.0605 1439 5
//