ACCESSION: MSBNK-RIKEN_NPDepo-NGA00563
RECORD_TITLE: Demecolcine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-00di-0009000000-b468650c66841617b900
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  71.7 2.41 2
  71.8 3.95 3
  71.9 5.36 5
  72.0 6.16 6
  72.1 6.26 6
  72.2 5.85 5
  72.3 4.94 4
  72.4 3.46 3
  281.8 2.59 2
  281.9 4.04 4
  282.0 5.32 5
  282.1 5.97 5
  282.2 5.88 5
  282.3 5.12 5
  282.4 3.8 3
  308.7 2.62 2
  308.8 4.18 4
  308.9 6.44 6
  309.0 8.76 8
  309.1 10.35 10
  309.2 10.76 10
  309.3 10.08 10
  309.7 7.79 7
  309.8 12.62 12
  309.9 19.45 19
  310.0 25.74 25
  310.1 29.46 29
  310.2 29.86 29
  310.3 26.78 26
  310.4 20.4 20
  310.5 12.2 12
  310.6 5.06 5
  310.9 2.96 2
  311.0 4.61 4
  311.1 5.56 5
  311.2 5.83 5
  311.3 5.49 5
  311.4 4.55 4
  311.5 3.34 3
  311.6 2.53 2
  311.7 2.81 2
  311.8 4.37 4
  311.9 6.67 6
  312.0 8.8 8
  312.1 10.1 10
  312.2 10.3 10
  312.3 9.4 9
  312.4 7.45 7
  312.5 4.86 4
  314.7 1.85 1
  314.8 3.72 3
  314.9 6.08 6
  315.0 8.07 8
  315.1 9.09 9
  315.2 9.03 9
  315.3 7.91 7
  315.4 5.8 5
  315.5 3.2 3
  325.7 3.14 3
  325.8 4.95 4
  325.9 7.66 7
  326.0 10.08 10
  326.1 11.2 11
  326.2 10.67 10
  326.3 8.76 8
  326.4 6.03 6
  326.5 3.2 3
  339.6 3.57 3
  339.7 5.4 5
  339.8 9.57 9
  339.9 15.74 15
  340.0 21.94 21
  340.1 25.95 25
  340.2 26.87 26
  340.3 25.01 24
  340.4 20.72 20
  340.5 14.5 14
  340.6 8.15 8
  340.8 5.35 5
  340.9 9.44 9
  341.0 14.17 14
  341.1 17.5 17
  341.2 18.74 18
  341.3 17.71 17
  341.4 14.26 14
  341.5 9.06 9
  341.6 4.07 4
  343.8 2.3 2
  343.9 3.62 3
  344.0 4.88 4
  344.1 5.71 5
  344.2 5.97 5
  344.3 5.61 5
  344.4 4.56 4
  344.5 2.89 2
  371.3 1.41 1
  371.4 3.48 3
  371.5 6.35 6
  371.6 10.22 10
  371.7 17.22 17
  371.8 30.61 30
  371.9 51.15 51
  372.0 74.3 74
  372.1 92.42 92
  372.2 100.0 99
  372.3 95.48 95
  372.4 79.18 79
  372.5 53.55 53
  372.6 25.76 25
  372.7 5.6 5
  372.8 0.0 0
//