MassBank Record: MSBNK-Univ_Connecticut-CO000212
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
//