MassBank Record: PB003642



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

ACCESSION: PB003642
RECORD_TITLE: Thebaine; LC-ESI-QQ; MS2; CE:30 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 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-4190000000-cce3eceb7d285ca59050 PK$NUM_PEAK: 103 PK$PEAK: m/z int. rel.int. 30.000 93.131 8 31.000 17.228 0 42.000 13.409 0 43.000 40.369 3 44.000 211.631 20 45.000 11.183 0 56.000 62.078 5 57.000 17.986 0 58.000 10000.000 999 59.000 10.375 0 126.000 10.922 0 152.000 17.890 0 153.000 17.695 0 165.000 71.455 6 166.000 15.401 0 167.000 117.529 10 168.000 17.288 0 177.000 232.105 22 178.000 105.323 9 179.000 57.727 4 180.000 57.072 4 181.000 85.723 7 182.000 19.620 0 183.000 13.959 0 184.000 12.856 0 185.000 17.005 0 189.000 107.087 9 190.000 88.090 7 191.000 128.405 11 192.000 43.670 3 193.000 262.015 25 194.000 87.737 7 195.000 717.101 70 196.000 54.769 4 197.000 105.519 9 198.000 13.040 0 199.000 21.146 1 201.000 28.080 1 202.000 41.566 3 203.000 153.200 14 204.000 11.588 0 205.000 191.682 18 206.000 218.019 20 207.000 123.648 11 208.000 45.505 3 209.000 243.819 23 210.000 142.917 13 211.000 52.334 4 212.000 124.824 11 213.000 42.666 3 216.000 13.917 0 217.000 226.381 21 218.000 1175.696 116 219.000 153.858 14 220.000 93.032 8 221.000 1794.470 178 222.000 154.941 14 223.000 795.981 78 224.000 235.463 22 225.000 227.932 21 226.000 42.261 3 227.000 153.614 14 228.000 32.441 2 231.000 49.282 3 232.000 82.190 7 233.000 118.703 10 234.000 718.627 70 235.000 288.799 27 236.000 219.871 20 237.000 459.630 44 238.000 127.212 11 239.000 403.075 39 240.000 192.410 18 241.000 91.964 8 246.000 17.409 0 247.000 15.485 0 248.000 147.899 13 249.000 1224.603 121 250.000 232.604 22 251.000 4032.409 402 252.000 137.252 12 253.000 232.513 22 254.000 348.004 33 255.000 680.270 67 256.000 58.530 4 263.000 31.241 2 264.000 54.598 4 265.000 110.406 10 266.000 1874.492 186 267.000 97.230 8 268.000 63.869 5 269.000 82.234 7 270.000 12.214 0 279.000 16.363 0 280.000 158.598 14 281.000 950.025 94 282.000 107.303 9 283.000 19.597 0 296.000 78.319 6 297.000 203.486 19 298.000 14.284 0 312.000 1101.383 109 313.000 133.361 12 //