ACCESSION: MSBNK-IPB_Halle-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
//