ACCESSION: MSBNK-IPB_Halle-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
//