MassBank Record: PB003641



 Thebaine; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB003641
RECORD_TITLE: Thebaine; LC-ESI-QQ; MS2; CE:25 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 25 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-6091000000-ffa57ed65751978e70f6 PK$NUM_PEAK: 81 PK$PEAK: m/z int. rel.int. 30.000 32.587 2 31.000 14.208 0 43.000 18.320 0 44.000 117.050 10 45.000 14.394 0 56.000 27.050 1 57.000 14.598 0 58.000 10000.000 999 59.000 12.490 0 167.000 26.845 1 177.000 53.587 4 178.000 32.247 2 179.000 14.427 0 180.000 13.918 0 181.000 23.132 1 189.000 27.203 1 191.000 44.140 3 193.000 95.038 8 194.000 25.864 1 195.000 234.524 22 196.000 27.688 1 197.000 20.494 1 201.000 10.972 0 202.000 14.010 0 203.000 46.360 3 205.000 60.658 5 206.000 52.825 4 207.000 42.825 3 208.000 17.426 0 209.000 109.371 9 210.000 31.894 2 212.000 32.365 2 213.000 44.283 3 217.000 101.478 9 218.000 585.073 57 219.000 72.051 6 220.000 20.556 1 221.000 1210.100 120 222.000 116.962 10 223.000 782.932 77 224.000 90.609 8 225.000 74.793 6 226.000 13.011 0 227.000 63.059 5 231.000 29.132 1 232.000 83.254 7 233.000 18.715 0 234.000 323.442 31 235.000 68.333 5 236.000 49.921 3 237.000 461.945 45 238.000 84.400 7 239.000 88.323 7 240.000 77.078 6 241.000 33.680 2 247.000 14.057 0 248.000 97.968 8 249.000 1992.259 198 250.000 131.345 12 251.000 1880.827 187 252.000 142.425 13 253.000 141.471 13 254.000 205.317 19 255.000 743.004 73 256.000 67.078 5 263.000 32.368 2 264.000 14.518 0 265.000 70.725 6 266.000 2360.800 235 267.000 93.982 8 268.000 19.687 0 269.000 105.994 9 280.000 159.202 14 281.000 1385.079 137 282.000 131.035 12 283.000 32.158 2 296.000 19.910 0 297.000 172.989 16 298.000 13.831 0 312.000 2485.162 247 313.000 223.870 21 //