MassBank Record: PB005902



 Chelidonine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005902
RECORD_TITLE: Chelidonine; LC-ESI-QTOF; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0zi0-0039000000-47ad7993648bdb14044c PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 135.042 100.100 9 161.058 40.040 3 163.037 70.070 6 173.057 10.010 0 176.069 20.020 1 188.068 20.020 1 189.068 10.010 0 217.064 40.040 3 235.073 20.020 1 237.088 30.030 2 245.057 30.030 2 247.072 590.591 58 248.077 60.060 5 263.068 20.020 1 265.082 140.140 13 266.084 20.020 1 267.062 10.010 0 275.067 5545.545 553 276.070 770.771 76 277.077 30.030 2 279.062 20.020 1 293.077 200.200 19 294.081 20.020 1 295.093 710.711 70 296.096 100.100 9 305.077 4114.114 410 306.081 650.651 64 307.091 70.070 6 308.092 10.010 0 323.088 3673.674 366 324.091 550.551 54 325.100 10.010 0 336.119 870.871 86 337.123 140.140 13 354.130 10000.000 999 354.600 10.010 0 355.133 1661.662 165 356.137 40.040 3 //