MassBank Record: PB005903



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

ACCESSION: PB005903
RECORD_TITLE: Chelidonine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2461
COMMENT: CONFIDENCE: confident structure

CH$NAME: Chelidonine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C20H19NO5 CH$EXACT_MASS: 353.12632 CH$SMILES: CN1CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6 CH$IUPAC: InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3 CH$LINK: INCHIKEY GHKISGDRQRSCII-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:10147
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$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-0094000000-93fd1884695e2a341d39 PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 135.042 220.220 21 136.047 10.010 0 143.047 10.010 0 149.022 10.010 0 151.037 10.010 0 159.042 20.020 1 161.058 90.090 8 163.037 170.170 16 164.040 10.010 0 173.057 40.040 3 175.037 10.010 0 176.068 50.050 4 187.037 10.010 0 188.068 90.090 8 189.068 20.020 1 207.078 20.020 1 217.062 110.110 10 218.066 10.010 0 219.077 10.010 0 235.073 80.080 7 236.074 10.010 0 237.087 130.130 12 238.090 10.010 0 245.056 120.120 11 246.060 20.020 1 247.072 1711.712 170 248.075 230.230 22 249.087 20.020 1 251.067 10.010 0 263.067 60.060 5 264.068 10.010 0 265.082 370.370 36 266.083 50.050 4 267.062 30.030 2 275.066 10000.000 999 276.070 1481.481 147 277.077 50.050 4 279.060 30.030 2 293.077 350.350 34 294.081 50.050 4 295.092 850.851 84 296.095 120.120 11 305.076 2292.292 228 306.080 390.390 38 307.092 70.070 6 308.094 10.010 0 321.088 10.010 0 323.087 1921.922 191 324.090 320.320 31 334.103 10.010 0 336.118 780.781 77 337.122 120.120 11 354.129 1591.592 158 355.132 280.280 27 //