MassBank Record: PB003621



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

ACCESSION: PB003621
RECORD_TITLE: Thebaine; LC-ESI-QQ; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.04.21, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2881
COMMENT: CONFIDENCE: confident structure

CH$NAME: Thebaine CH$NAME: Morphinan, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-, (5.alpha.)- CH$COMPOUND_CLASS: Natural Product; Morphinan Alkaloids CH$FORMULA: C19H21NO3 CH$EXACT_MASS: 311.15214 CH$SMILES: CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC CH$IUPAC: InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3 CH$LINK: INCHIKEY FQXXSQDCDRQNQE-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:408120
AC$INSTRUMENT: TSQ 7000 AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$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$SPLASH: splash10-0bt9-8095000000-65e3965b2bd1c1efef99 PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 30.000 15.396 0 32.000 13.171 0 43.000 12.253 0 44.000 82.522 7 56.000 18.268 0 57.000 13.499 0 58.000 10000.000 999 177.000 16.466 0 178.000 13.137 0 193.000 16.578 0 195.000 34.596 2 203.000 15.935 0 205.000 12.809 0 206.000 14.367 0 207.000 17.452 0 209.000 19.863 0 213.000 23.718 1 217.000 22.594 1 218.000 185.443 17 219.000 30.021 2 220.000 17.193 0 221.000 665.213 65 222.000 37.584 2 223.000 477.561 46 224.000 40.135 3 225.000 15.890 0 227.000 20.344 1 231.000 15.495 0 232.000 27.083 1 234.000 97.246 8 235.000 18.457 0 236.000 14.367 0 237.000 373.068 36 238.000 27.260 1 239.000 22.100 1 240.000 26.032 1 241.000 13.790 0 248.000 21.709 1 249.000 2182.481 217 250.000 223.117 21 251.000 483.704 47 252.000 71.853 6 253.000 78.413 6 254.000 78.277 6 255.000 709.544 69 256.000 41.734 3 263.000 20.096 1 265.000 38.962 2 266.000 2497.373 248 267.000 62.128 5 269.000 180.220 17 280.000 226.329 21 281.000 1861.207 185 282.000 133.331 12 283.000 43.985 3 297.000 43.889 3 312.000 6336.827 632 313.000 177.901 16 //