MassBank Record: PB006006



 Sinapine; LC-ESI-QTOF; MS2; CE:20 eV; [M]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB006006
RECORD_TITLE: Sinapine; LC-ESI-QTOF; MS2; CE:20 eV; [M]+
DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2601
COMMENT: CONFIDENCE: confident structure

CH$NAME: Sinapine CH$NAME: 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C16H24NO5+ CH$EXACT_MASS: 310.16545 CH$SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC CH$IUPAC: InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 CH$LINK: INCHIKEY HUJXHFRXWWGYQH-UHFFFAOYSA-O CH$LINK: PUBCHEM CID:5280385
AC$INSTRUMENT: micrOTOF-Q 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 310.16545 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
PK$SPLASH: splash10-0udi-0090000000-c860008ae94305bdbb56 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 119.047 10.010 0 147.042 100.100 9 151.036 10.010 0 164.044 20.020 1 175.036 470.470 46 176.039 30.030 2 179.066 10.010 0 207.062 680.681 67 208.063 70.070 6 218.052 10.010 0 235.055 30.030 2 236.064 200.200 19 237.067 20.020 1 250.891 10.010 0 251.087 10000.000 999 251.376 10.010 0 252.090 1141.141 113 253.091 20.020 1 //