MassBank Record: PB006008



 Sinapine; LC-ESI-QTOF; MS2; CE:30 eV; [M]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB006008
RECORD_TITLE: Sinapine; LC-ESI-QTOF; MS2; CE:30 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 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 310.16545 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
PK$SPLASH: splash10-0kdj-0950000000-61508103ba9b618dbf8f PK$NUM_PEAK: 91 PK$PEAK: m/z int. rel.int. 115.052 160.160 15 116.054 30.030 2 117.073 30.030 2 118.041 40.040 3 119.047 1291.291 128 120.049 80.080 7 121.028 40.040 3 121.064 20.020 1 123.039 10.010 0 127.051 20.020 1 128.060 60.060 5 129.031 330.330 32 129.072 10.010 0 130.036 20.020 1 131.047 140.140 13 132.023 110.110 10 132.052 100.100 9 133.022 10.010 0 133.035 20.020 1 133.060 30.030 2 134.035 190.190 18 135.042 210.210 20 136.048 200.200 19 137.053 40.040 3 143.046 60.060 5 144.053 50.050 4 145.027 120.120 11 145.063 90.090 8 146.034 280.280 27 147.042 6356.356 634 148.045 540.540 53 149.023 330.330 32 149.060 20.020 1 150.025 30.030 2 151.037 340.340 33 152.043 30.030 2 153.087 10.010 0 157.027 10.010 0 157.065 10.010 0 159.045 10.010 0 160.014 70.070 6 160.046 30.030 2 161.019 10.010 0 161.056 100.100 9 162.029 380.380 37 163.036 640.641 63 164.044 1171.171 116 165.048 70.070 6 167.067 30.030 2 172.053 10.010 0 173.023 10.010 0 173.057 20.020 1 174.029 170.170 16 175.036 10000.000 999 176.040 940.941 93 177.024 50.050 4 177.050 90.090 8 178.023 10.010 0 178.056 20.020 1 179.067 820.821 81 180.055 80.080 7 181.040 10.010 0 181.085 50.050 4 189.048 50.050 4 190.058 390.390 38 191.033 330.330 32 191.071 10.010 0 192.038 310.310 30 192.097 10.010 0 193.044 160.160 15 194.047 10.010 0 203.030 10.010 0 205.042 10.010 0 206.054 180.180 17 207.061 5435.435 542 208.054 590.591 58 209.038 60.060 5 218.052 70.070 6 218.142 10.010 0 219.060 60.060 5 221.041 170.170 16 222.052 20.020 1 229.946 10.010 0 235.056 1231.231 122 235.141 10.010 0 236.063 930.931 92 237.068 70.070 6 251.087 7817.818 780 251.181 10.010 0 251.222 10.010 0 252.090 940.941 93 //