ACCESSION: MSBNK-RIKEN_NPDepo-NGA00562
RECORD_TITLE: Demecolcine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-00di-0009000000-9384f77b75d789443fe0
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  309.8 2.52 2
  309.9 4.08 4
  310.0 5.46 5
  310.1 6.14 6
  310.2 5.96 5
  310.3 5.01 5
  310.4 3.53 3
  339.7 2.12 2
  339.8 3.87 3
  339.9 6.37 6
  340.0 8.84 8
  340.1 10.42 10
  340.2 10.76 10
  340.3 9.92 9
  340.4 8.01 8
  340.5 5.37 5
  371.3 1.24 1
  371.4 3.01 3
  371.5 5.63 5
  371.6 9.83 9
  371.7 17.99 17
  371.8 32.62 32
  371.9 53.16 53
  372.0 74.92 74
  372.1 91.9 91
  372.2 100.0 99
  372.3 96.92 96
  372.4 81.33 81
  372.5 55.32 55
  372.6 26.85 26
  372.7 5.99 5
  372.8 0.0 0
//