MassBank Record: MSBNK-RIKEN_NPDepo-NGA00561
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00561
RECORD_TITLE: Demecolcine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-00di-0009000000-98d44fb5bcfb24f86b5f
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
371.3 1.26 1
371.4 3.64 3
371.5 6.89 6
371.6 11.12 11
371.7 18.65 18
371.8 32.91 32
371.9 54.23 54
372.0 77.2 77
372.1 94.0 93
372.2 100.0 99
372.3 94.67 94
372.4 78.57 78
372.5 53.6 53
372.6 26.31 26
372.7 6.05 6
372.8 0.0 0
//
system version 2.2.8-SNAPSHOT