ACCESSION: MSBNK-NaToxAq-NA002841
RECORD_TITLE: 8-Prenylnaringenin; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2020.02.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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 11.918 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$SPLASH: splash10-014i-0900000000-67e1c4a2e447e7ddf441
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0491 C7H7O+ 1 107.0491 -0.12
  121.0648 C8H9O+ 1 121.0648 0.25
  123.0078 C6H3O3+ 1 123.0077 0.7
  141.0178 C6H5O4+ 1 141.0182 -3.02
  147.0441 C9H7O2+ 1 147.0441 0.13
  165.0183 C8H5O4+ 1 165.0182 0.29
  179.0339 C9H7O4+ 1 179.0339 0.17
  183.0288 C8H7O5+ 1 183.0288 -0.08
  191.034 C10H7O4+ 1 191.0339 0.56
  197.0443 C9H9O5+ 1 197.0444 -0.71
  221.0809 C12H13O4+ 1 221.0808 0.13
  225.0547 C14H9O3+ 1 225.0546 0.14
  243.0649 C14H11O4+ 1 243.0652 -1.31
  267.0651 C16H11O4+ 1 267.0652 -0.38
  285.0759 C16H13O5+ 1 285.0757 0.37
  341.1378 C20H21O5+ 1 341.1384 -1.51
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  107.0491 12011.9 21
  121.0648 9332.1 16
  123.0078 5367 9
  141.0178 1156.3 2
  147.0441 14896.1 26
  165.0183 556639.5 999
  179.0339 10602.3 19
  183.0288 24870 44
  191.034 7849.9 14
  197.0443 3422 6
  221.0809 9469.6 16
  225.0547 1993.2 3
  243.0649 3856.2 6
  267.0651 3572.9 6
  285.0759 37975.5 68
  341.1378 6711.6 12
//