MassBank Record: PB006007



 Sinapine; LC-ESI-QTOF; MS2; CE:25 eV; [M]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB006007
RECORD_TITLE: Sinapine; LC-ESI-QTOF; MS2; CE:25 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 25 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 310.16545 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
PK$SPLASH: splash10-0udi-0390000000-fe4aa244978824523259 PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 115.052 40.040 3 117.070 10.010 0 119.048 150.150 14 120.052 10.010 0 129.031 50.050 4 131.046 10.010 0 132.020 10.010 0 132.055 20.020 1 134.034 10.010 0 135.043 20.020 1 136.049 30.030 2 143.046 10.010 0 145.062 40.040 3 146.037 10.010 0 146.070 10.010 0 147.042 940.941 93 148.046 80.080 7 149.023 10.010 0 149.056 10.010 0 151.038 70.070 6 160.050 10.010 0 161.059 20.020 1 162.030 30.030 2 163.037 60.060 5 164.045 180.180 17 165.049 10.010 0 174.029 40.040 3 175.037 2802.803 279 176.041 260.260 25 177.051 20.020 1 179.069 120.120 11 180.056 10.010 0 181.084 20.020 1 190.059 70.070 6 191.034 70.070 6 192.041 70.070 6 193.047 10.010 0 206.054 20.020 1 207.062 2462.462 245 208.062 200.200 19 209.049 10.010 0 218.056 30.030 2 219.064 20.020 1 221.044 20.020 1 235.057 220.220 21 236.064 550.551 54 237.065 50.050 4 250.897 10.010 0 251.088 10000.000 999 251.528 10.010 0 252.091 1041.041 103 253.094 20.020 1 //