ACCESSION: MSBNK-NaToxAq-NA002994
RECORD_TITLE: [6]-Gingerol; LC-ESI-ITFT; MS2; CE: 35%; 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 2347

CH$NAME: [6]-Gingerol
CH$NAME: 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₆O₄
CH$EXACT_MASS: 294.1831
CH$SMILES: CCCCCC(O)CC(=O)CCC1=CC(OC)=C(O)C=C1
CH$IUPAC: InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3
CH$LINK: CAS 1391-73-7
CH$LINK: PUBCHEM CID:3473
CH$LINK: INCHIKEY NLDDIKRKFXEWBK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3354
CH$LINK: COMPTOX DTXSID40274400

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35% (nominal)
AC$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 11.616 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 295.1904
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$SPLASH: splash10-00dr-2970000000-d01e89eb71bfc414bbdb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  85.0283 C4H5O2+ 1 85.0284 -0.99
  101.0233 C4H5O3+ 1 101.0233 -0.64
  133.1018 C10H13+ 1 133.1012 4.93
  139.1117 C9H15O+ 1 139.1117 -0.06
  175.1117 C12H15O+ 1 175.1117 -0.09
  179.106 C11H15O2+ 1 179.1067 -3.59
  193.1225 C12H17O2+ 1 193.1223 0.79
  221.1171 C13H17O3+ 1 221.1172 -0.53
  239.1277 C13H19O4+ 1 239.1278 -0.39
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  85.0283 7001.1 483
  101.0233 5327 367
  133.1018 1355.5 93
  139.1117 3316.1 228
  175.1117 4455.5 307
  179.106 1085 74
  193.1225 5942.4 410
  221.1171 14471.8 999
  239.1277 3216.5 222
//