ACCESSION: MSBNK-Univ_Connecticut-CO000215
RECORD_TITLE: Gingerol; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00du-6900000000-50259fc38798f2830932
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.0388 239.53 24
  66.0464 1327.766 133
  77.0406 853.909 85
  79.0549 419.753 42
  81.0707 222.706 22
  91.0549 971.072 97
  94.0423 9042.605 903
  95.0511 159.283 16
  103.0542 933.793 93
  105.0336 161.341 16
  107.0526 271.484 27
  109.0636 106.112 11
  115.0544 670.661 67
  116.0645 106.536 11
  117.0705 250.182 25
  119.0518 136.65 14
  122.0367 10000 999
  137.0599 6332.607 633
  145.0656 111.426 11
//