ACCESSION: MSBNK-RIKEN_NPDepo-NGA00564
RECORD_TITLE: Demecolcine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Phenethylisoquinoline alkaloids, Colchicine alkaloids

CH$NAME: Demecolcine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₁H₂₅NO₅
CH$EXACT_MASS: 371.4371
CH$SMILES: CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
CH$IUPAC: InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1
CH$LINK: CAS 477-30-5
CH$LINK: CHEMSPIDER 191135
CH$LINK: INCHIKEY NNJPGOLRFBJNIW-HNNXBMFYSA-N
CH$LINK: COMPTOX DTXSID7020342
CH$LINK: PUBCHEM CID:220401

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0098000000-0b9dcb62664a3e9c8555
PK$NUM_PEAK: 496
PK$PEAK: m/z int. rel.int.
  55.6 2.87 2
  55.7 4.34 4
  55.8 6.55 6
  55.9 8.79 8
  56.0 10.1 10
  56.1 10.18 10
  56.2 9.33 9
  56.3 7.64 7
  56.4 5.12 5
  56.5 2.43 2
  69.6 2.66 2
  69.7 4.13 4
  69.8 6.45 6
  69.9 8.99 8
  70.0 11.05 11
  70.1 12.22 12
  70.2 12.19 12
  70.3 10.53 10
  70.4 7.3 7
  70.5 3.63 3
  71.4 2.48 2
  71.5 3.72 3
  71.6 6.14 6
  71.7 10.18 10
  71.8 15.37 15
  71.9 20.26 20
  72.0 23.23 23
  72.1 23.5 23
  72.2 21.22 21
  72.3 16.87 16
  72.4 11.03 11
  72.5 5.05 5
  72.6 0.86 0
  180.6 1.94 1
  180.7 3.21 3
  180.8 5.19 5
  180.9 7.3 7
  181.0 8.82 8
  181.1 9.51 9
  181.2 9.39 9
  181.3 8.15 8
  181.4 5.63 5
  181.5 2.58 2
  234.7 2.36 2
  234.8 4.07 4
  234.9 5.55 5
  235.0 6.04 6
  235.1 5.65 5
  235.2 4.96 4
  235.3 4.15 4
  238.7 2.39 2
  238.8 3.76 3
  238.9 5.1 5
  239.0 6.39 6
  239.1 7.47 7
  239.2 7.76 7
  239.3 6.76 6
  239.4 4.83 4
  239.8 3.86 3
  239.9 5.46 5
  240.0 6.91 6
  240.1 7.75 7
  240.2 7.58 7
  240.3 6.22 6
  240.7 3.11 3
  240.8 5.16 5
  240.9 7.28 7
  241.0 8.8 8
  241.1 9.24 9
  241.2 8.51 8
  241.3 6.85 6
  241.4 4.69 4
  248.8 2.88 2
  248.9 4.19 4
  249.0 5.47 5
  249.1 6.61 6
  249.2 7.16 7
  249.3 6.61 6
  249.4 5.09 5
  249.8 3.63 3
  249.9 5.3 5
  250.0 7.18 7
  250.1 8.52 8
  250.2 8.67 8
  250.3 7.53 7
  250.4 5.52 5
  250.7 3.14 3
  250.8 6.23 6
  250.9 10.58 10
  251.0 14.1 14
  251.1 15.07 15
  251.2 13.41 13
  251.3 10.38 10
  251.4 7.19 7
  251.8 4.36 4
  251.9 5.88 5
  252.0 6.81 6
  252.1 7.18 7
  252.2 7.02 7
  252.3 6.02 6
  252.4 4.18 4
  252.8 3.83 3
  252.9 5.8 5
  253.0 7.43 7
  253.1 8.26 8
  253.2 8.12 8
  253.3 7.07 7
  253.4 5.34 5
  254.7 3.04 3
  254.8 5.31 5
  254.9 7.82 7
  255.0 9.5 9
  255.1 9.86 9
  255.2 9.22 9
  255.3 8.09 8
  255.6 5.18 5
  255.7 7.16 7
  255.8 11.05 11
  255.9 15.47 15
  256.0 18.94 18
  256.1 20.65 20
  256.2 20.31 20
  256.3 17.74 17
  256.4 13.0 12
  256.5 7.35 7
  256.8 3.2 3
  256.9 5.27 5
  257.0 6.66 6
  257.1 7.07 7
  257.2 6.69 6
  257.3 5.52 5
  257.4 3.67 3
  264.7 2.53 2
  264.8 4.46 4
  264.9 6.37 6
  265.0 7.27 7
  265.1 7.02 7
  265.2 6.35 6
  265.3 5.99 5
  265.4 5.68 5
  265.5 4.74 4
  265.6 3.52 3
  265.7 3.28 3
  265.8 4.74 4
  265.9 7.29 7
  266.0 9.62 9
  266.1 10.67 10
  266.2 9.99 9
  266.3 7.99 7
  266.6 4.92 4
  266.7 7.12 7
  266.8 10.92 10
  266.9 15.49 15
  267.0 19.27 19
  267.1 20.97 20
  267.2 20.4 20
  267.3 17.89 17
  267.4 13.64 13
  267.5 8.4 8
  267.8 4.25 4
  267.9 6.91 6
  268.0 9.57 9
  268.1 11.6 11
  268.2 12.39 12
  268.3 11.37 11
  268.4 8.6 8
  268.5 5.16 5
  269.8 4.43 4
  269.9 6.25 6
  270.0 7.86 7
  270.1 8.81 8
  270.2 8.77 8
  270.3 7.46 7
  270.4 5.17 5
  270.8 3.1 3
  270.9 4.75 4
  271.0 5.99 5
  271.1 6.36 6
  271.2 5.95 5
  271.3 5.18 5
  271.4 4.29 4
  271.5 3.46 3
  271.6 3.22 3
  271.7 4.19 4
  271.8 6.35 6
  271.9 8.81 8
  272.0 10.57 10
  272.1 11.27 11
  272.2 11.14 11
  272.3 10.16 10
  272.4 7.94 7
  272.5 4.67 4
  276.7 2.79 2
  276.8 4.3 4
  276.9 6.71 6
  277.0 9.16 9
  277.1 10.47 10
  277.2 10.1 10
  277.3 8.5 8
  277.6 5.43 5
  277.7 7.82 7
  277.8 12.1 12
  277.9 16.91 16
  278.0 20.61 20
  278.1 22.28 22
  278.2 21.8 21
  278.3 19.25 19
  278.4 14.83 14
  278.7 7.22 7
  278.8 11.63 11
  278.9 18.24 18
  279.0 24.62 24
  279.1 28.6 28
  279.2 28.8 28
  279.3 24.8 24
  279.4 17.47 17
  279.5 9.41 9
  279.8 5.27 5
  279.9 8.35 8
  280.0 10.86 10
  280.1 12.52 12
  280.2 12.98 12
  280.3 11.6 11
  280.4 8.48 8
  280.7 3.2 3
  280.8 5.58 5
  280.9 8.73 8
  281.0 11.09 11
  281.1 12.09 12
  281.2 12.33 12
  281.3 12.14 12
  281.6 7.84 7
  281.7 11.68 11
  281.8 20.82 20
  281.9 32.07 32
  282.0 41.2 41
  282.1 45.98 45
  282.2 46.0 45
  282.3 40.76 40
  282.4 30.28 30
  282.5 17.43 17
  282.8 8.31 8
  282.9 13.59 13
  283.0 17.33 17
  283.1 18.53 18
  283.2 17.55 17
  283.3 14.68 14
  283.4 10.33 10
  283.5 5.94 5
  283.8 5.85 5
  283.9 8.28 8
  284.0 10.04 10
  284.1 10.93 10
  284.2 11.14 11
  284.3 10.63 10
  284.4 8.99 8
  284.7 4.3 4
  284.8 7.63 7
  284.9 12.92 12
  285.0 18.14 18
  285.1 21.61 21
  285.2 22.12 22
  285.3 18.98 18
  285.4 12.76 12
  285.5 5.94 5
  286.6 2.55 2
  286.7 4.44 4
  286.8 7.56 7
  286.9 10.99 10
  287.0 13.77 13
  287.1 15.38 15
  287.2 15.44 15
  287.3 13.26 13
  287.4 8.87 8
  287.5 3.86 3
  292.8 3.41 3
  292.9 5.03 5
  293.0 6.57 6
  293.1 7.51 7
  293.2 7.68 7
  293.3 7.12 7
  293.4 6.02 6
  293.5 4.8 4
  293.6 4.3 4
  293.7 5.39 5
  293.8 8.43 8
  293.9 12.96 12
  294.0 17.79 17
  294.1 21.36 21
  294.2 22.53 22
  294.3 21.12 21
  294.4 17.72 17
  294.6 11.97 11
  294.7 15.05 15
  294.8 23.5 23
  294.9 34.21 34
  295.0 42.65 42
  295.1 46.1 46
  295.2 44.27 44
  295.3 37.59 37
  295.4 27.07 27
  295.5 15.65 15
  295.8 9.14 9
  295.9 14.43 14
  296.0 19.53 19
  296.1 23.08 23
  296.2 23.63 23
  296.3 20.17 20
  296.4 13.58 13
  296.5 6.66 6
  296.8 2.99 2
  296.9 5.63 5
  297.0 7.89 7
  297.1 9.02 9
  297.2 8.93 8
  297.3 7.93 7
  297.4 6.39 6
  297.7 3.79 3
  297.8 6.45 6
  297.9 10.31 10
  298.0 13.2 13
  298.1 14.0 13
  298.2 13.23 13
  298.3 11.52 11
  298.4 8.74 8
  298.5 5.16 5
  298.8 2.65 2
  298.9 4.43 4
  299.0 5.73 5
  299.1 6.4 6
  299.2 6.76 6
  299.3 6.72 6
  299.4 5.81 5
  299.8 5.02 5
  299.9 7.23 7
  300.0 8.83 8
  300.1 9.51 9
  300.2 9.26 9
  300.3 7.94 7
  300.4 5.57 5
  307.6 2.16 2
  307.7 3.65 3
  307.8 6.16 6
  307.9 9.11 9
  308.0 11.93 11
  308.1 14.28 14
  308.2 15.57 15
  308.3 14.94 14
  308.4 12.18 12
  308.7 7.55 7
  308.8 12.19 12
  308.9 19.24 19
  309.0 26.54 26
  309.1 31.67 31
  309.2 32.86 32
  309.3 29.85 29
  309.4 24.2 24
  309.6 18.78 18
  309.7 26.73 26
  309.8 43.84 43
  309.9 66.69 66
  310.0 87.94 87
  310.1 100.0 99
  310.2 99.04 98
  310.3 85.42 85
  310.4 62.36 62
  310.5 36.42 36
  310.8 19.53 19
  310.9 31.76 31
  311.0 41.08 41
  311.1 44.98 44
  311.2 44.3 44
  311.3 39.44 39
  311.4 30.26 30
  311.5 18.75 18
  311.8 10.41 10
  311.9 18.13 18
  312.0 26.47 26
  312.1 32.44 32
  312.2 34.16 34
  312.3 31.25 31
  312.4 24.45 24
  312.5 15.65 15
  312.6 8.07 8
  312.8 6.1 6
  312.9 9.8 9
  313.0 13.27 13
  313.1 15.61 15
  313.2 16.89 16
  313.3 16.53 16
  313.4 13.6 13
  313.5 8.66 8
  313.8 4.68 4
  313.9 7.85 7
  314.0 10.8 10
  314.1 12.61 12
  314.2 12.76 12
  314.3 11.1 11
  314.4 8.1 8
  314.5 4.84 4
  314.8 2.81 2
  314.9 4.88 4
  315.0 6.98 6
  315.1 8.21 8
  315.2 8.32 8
  315.3 7.45 7
  315.4 5.69 5
  315.5 3.35 3
  323.6 5.33 5
  323.7 6.72 6
  323.8 10.47 10
  323.9 15.91 15
  324.0 21.18 21
  324.1 24.3 24
  324.2 24.26 24
  324.3 21.18 21
  324.4 15.96 15
  324.5 10.1 10
  324.8 5.4 5
  324.9 8.13 8
  325.0 10.83 10
  325.1 12.73 12
  325.2 13.35 13
  325.3 12.35 12
  325.4 9.87 9
  325.6 6.03 6
  325.7 8.66 8
  325.8 15.38 15
  325.9 24.48 24
  326.0 32.77 32
  326.1 37.15 37
  326.2 36.22 36
  326.3 30.36 30
  326.4 21.11 21
  326.5 11.0 10
  326.6 3.21 3
  328.8 2.11 2
  328.9 3.58 3
  329.0 4.73 4
  329.1 5.31 5
  329.2 5.33 5
  329.3 4.77 4
  329.4 3.56 3
  339.6 3.95 3
  339.7 5.34 5
  339.8 8.53 8
  339.9 13.06 13
  340.0 17.98 17
  340.1 22.22 22
  340.2 24.43 24
  340.3 23.11 23
  340.4 17.96 17
  340.5 10.93 10
  340.8 6.51 6
  340.9 10.6 10
  341.0 13.71 13
  341.1 14.97 14
  341.2 15.12 15
  341.3 14.67 14
  341.4 13.06 13
  341.7 8.01 8
  341.8 12.19 12
  341.9 18.16 18
  342.0 23.84 23
  342.1 28.41 28
  342.2 31.1 31
  342.3 29.89 29
  342.4 23.31 23
  342.5 13.19 13
  342.6 4.09 4
  343.9 3.44 3
  344.0 4.67 4
  344.1 5.88 5
  344.2 6.55 6
  344.3 6.14 6
  344.4 4.56 4
  344.5 2.4 2
  356.8 3.61 3
  356.9 5.76 5
  357.0 7.83 7
  357.1 9.27 9
  357.2 9.63 9
  357.3 8.39 8
  357.4 5.57 5
  357.5 2.32 2
  371.6 2.51 2
  371.7 4.07 4
  371.8 7.2 7
  371.9 12.1 12
  372.0 17.55 17
  372.1 21.56 21
  372.2 22.94 22
  372.3 21.49 21
  372.4 17.27 17
  372.5 10.84 10
  372.6 4.27 4
//