MassBank Record: MSBNK-Univ_Connecticut-CO000211
ACCESSION: MSBNK-Univ_Connecticut-CO000211
RECORD_TITLE: Gingerol; LC-ESI-QTOF; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 295.19105
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-0920000000-010ef6242d9f56fa2a72
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
99.0801 290.581 29
137.0603 4808.602 480
141.127 806.022 81
145.065 182.452 18
158.9648 245.72 25
163.0757 1042.581 104
177.0909 10000 999
179.0698 1452.903 145
195.1013 103.527 10
259.1709 952.688 95
277.1786 3556.129 355
295.1859 101.118 10
//