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MassBank Record: CO000214

Gingerol; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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