MassBank Record: MSBNK-Univ_Connecticut-CO000214
ACCESSION: MSBNK-Univ_Connecticut-CO000214
RECORD_TITLE: Gingerol; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 295.19105
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-1900000000-aefaf0623f9721907b4d
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
66.0465 101.183 10
77.0393 110.382 11
79.0561 208.445 21
81.0723 148.306 15
91.0556 392.254 39
94.0427 1554.599 155
103.0571 694.459 69
107.0481 140.936 14
115.0578 288.112 29
117.0727 376.654 38
122.0375 3884.884 388
131.0502 241.151 24
137.0607 10000 999
145.0659 170.36 17
162.069 151.157 15
//