ACCESSION: MSBNK-Univ_Connecticut-CO000212
RECORD_TITLE: Gingerol; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: 6-Gingerol
CH$NAME: (5S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-decanone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₆O₄
CH$EXACT_MASS: 294.18311
CH$SMILES: CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O
CH$IUPAC: InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1
CH$LINK: CAS 23513-14-6
CH$LINK: COMPTOX DTXSID3041035
CH$LINK: INCHIKEY NLDDIKRKFXEWBK-AWEZNQCLSA-N
CH$LINK: NIKKAJI J46.683B
CH$LINK: PUBCHEM CID:442793

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 295.19105
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0900000000-36e283e52cb0ba857d0e
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  71.0843 109.784 11
  99.0796 116.507 12
  123.1181 113.295 11
  131.0489 651.261 65
  137.0598 10000 999
  141.1277 136.104 14
  145.0652 1056.723 106
  162.0656 273.109 27
  163.0751 371.248 37
  175.079 104.982 10
  177.0918 2142.557 214
  179.0705 514.106 51
  259.1729 101.771 10
//