MassBank Record: MSBNK-Univ_Connecticut-CO000215
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
//