MassBank Record: PB003643



 Thebaine; LC-ESI-QQ; MS2; CE:35 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB003643
RECORD_TITLE: Thebaine; LC-ESI-QQ; MS2; CE:35 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 35 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-7290000000-2c44d64ff75d058c2ac8 PK$NUM_PEAK: 99 PK$PEAK: m/z int. rel.int. 30.000 109.864 9 31.000 14.285 0 42.000 18.957 0 43.000 85.935 7 44.000 244.141 23 55.000 12.646 0 56.000 120.506 11 57.000 24.498 1 58.000 10000.000 999 59.000 16.789 0 152.000 48.120 3 153.000 21.636 1 165.000 148.228 13 166.000 37.216 2 167.000 116.662 10 169.000 20.102 1 176.000 31.016 2 177.000 319.515 30 178.000 199.752 18 179.000 75.836 6 180.000 107.894 9 181.000 75.594 6 182.000 40.359 3 183.000 25.714 1 184.000 30.837 2 189.000 206.170 19 190.000 181.276 17 191.000 166.312 15 192.000 46.731 3 193.000 206.014 19 194.000 135.708 12 195.000 651.441 64 196.000 70.349 6 197.000 139.009 12 198.000 27.219 1 199.000 16.568 0 201.000 19.381 0 202.000 75.693 6 203.000 98.833 8 204.000 12.330 0 205.000 331.238 32 206.000 334.669 32 207.000 134.784 12 208.000 66.018 5 209.000 270.067 26 210.000 171.722 16 211.000 113.542 10 212.000 126.581 11 213.000 32.239 2 216.000 17.187 0 217.000 229.441 21 218.000 855.962 84 219.000 133.605 12 220.000 73.338 6 221.000 1019.823 100 222.000 179.316 16 223.000 531.160 52 224.000 145.766 13 225.000 181.535 17 226.000 39.375 2 227.000 94.045 8 228.000 14.551 0 231.000 25.637 1 232.000 44.928 3 233.000 181.438 17 234.000 554.588 54 235.000 232.413 22 236.000 495.722 48 237.000 217.202 20 238.000 139.238 12 239.000 421.856 41 240.000 213.776 20 241.000 40.885 3 242.000 12.246 0 246.000 13.605 0 247.000 13.964 0 248.000 108.052 9 249.000 318.175 30 250.000 120.439 11 251.000 2993.221 298 252.000 66.511 5 253.000 99.580 8 254.000 171.545 16 255.000 224.287 21 256.000 14.760 0 263.000 16.971 0 264.000 61.606 5 265.000 139.720 12 266.000 632.187 62 267.000 33.602 2 268.000 62.834 5 269.000 29.682 1 280.000 95.201 8 281.000 250.986 24 282.000 80.175 7 296.000 74.332 6 297.000 84.048 7 312.000 224.533 21 313.000 11.395 0 //