MassBank Record: PB005904



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

ACCESSION: PB005904
RECORD_TITLE: Chelidonine; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004j-0090000000-9351bbe0a3b89ccb0559 PK$NUM_PEAK: 86 PK$PEAK: m/z int. rel.int. 131.047 30.030 2 135.042 260.260 25 136.045 10.010 0 143.047 30.030 2 146.059 20.020 1 149.055 20.020 1 159.042 70.070 6 160.073 10.010 0 161.058 90.090 8 162.057 10.010 0 163.037 300.300 29 164.041 10.010 0 173.055 40.040 3 175.047 10.010 0 176.067 60.060 5 177.070 10.010 0 178.074 10.010 0 179.082 50.050 4 187.040 30.030 2 188.068 290.290 28 189.067 530.530 52 190.071 70.070 6 191.083 40.040 3 201.059 10.010 0 205.062 60.060 5 206.068 10.010 0 207.078 210.210 20 208.082 20.020 1 209.059 20.020 1 217.061 1521.522 151 218.065 210.210 20 219.076 180.180 17 220.079 20.020 1 221.056 10.010 0 222.064 30.030 2 223.070 10.010 0 233.055 30.030 2 234.062 10.010 0 235.071 490.490 48 236.074 60.060 5 237.087 610.611 60 238.091 80.080 7 245.055 430.430 42 246.062 150.150 14 247.071 6586.586 657 248.075 920.921 91 249.085 80.080 7 250.063 30.030 2 251.065 20.020 1 262.061 10.010 0 263.067 150.150 14 264.071 30.030 2 265.082 680.681 67 266.083 100.100 9 267.063 10.010 0 274.060 10.010 0 274.877 10.010 0 275.066 10000.000 999 275.176 10.010 0 275.338 10.010 0 275.402 10.010 0 276.069 1531.532 152 277.078 90.090 8 278.056 50.050 4 279.062 30.030 2 280.066 30.030 2 281.070 10.010 0 291.066 10.010 0 292.069 10.010 0 293.076 220.220 21 294.081 30.030 2 295.091 250.250 24 296.097 40.040 3 304.080 10.010 0 305.076 150.150 14 306.088 40.040 3 307.091 10.010 0 308.076 10.010 0 320.087 20.020 1 321.084 10.010 0 323.086 80.080 7 324.089 10.010 0 334.105 20.020 1 336.118 120.120 11 337.122 20.020 1 354.128 10.010 0 //