ACCESSION: MSBNK-IPB_Halle-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
//