ACCESSION: MSBNK-RIKEN_NPDepo-NGA00571
RECORD_TITLE: Speciosine; 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: Formula(Parent): C28H31NO6
COMMENT: Bottle Name:Speciosine
COMMENT: PRIME Parent Name:Speciosine
COMMENT: PRIME in-house No.:V0329
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Dibenzocycloheptylamine alkaloids, Colchicine alkaloids

CH$NAME: Speciozine
CH$NAME: Speciosin
CH$NAME: Speciozin
CH$NAME: (7S)-7-(((2-hydroxyphenyl)methyl)methylamino)-1,2,3,10-tetramethoxy-5,6,7-trihydrobenzo(a)heptalen-9-one
CH$NAME: Speciosine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₈H₃₁NO₆
CH$EXACT_MASS: 477.5624
CH$SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C)Cc1ccccc1O)CC2
CH$IUPAC: InChI=1S/C28H31NO6/c1-29(16-18-8-6-7-9-22(18)30)21-12-10-17-14-25(33-3)27(34-4)28(35-5)26(17)19-11-13-24(32-2)23(31)15-20(19)21/h6-9,11,13-15,21,30H,10,12,16H2,1-5H3/t21-/m0/s1
CH$LINK: CAS 16892-03-8
CH$LINK: CHEMSPIDER 26164 292500
CH$LINK: INCHIKEY SOFSXTKPGSIDCI-NRFANRHFSA-N
CH$LINK: COMPTOX DTXSID60937565
CH$LINK: PUBCHEM CID:330188

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$SPLASH: splash10-00di-0009300000-bf14b7afc44842deaa18
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  371.3 1.71 1
  371.4 4.04 4
  371.5 7.03 7
  371.6 10.55 10
  371.7 16.92 16
  371.8 29.99 29
  371.9 50.75 50
  372.0 74.3 74
  372.1 92.65 92
  372.2 100.0 99
  372.3 94.42 94
  372.4 76.6 76
  372.5 50.36 50
  372.6 23.62 23
  372.7 5.43 5
  372.8 0.0 0
  477.5 2.17 2
  477.6 3.44 3
  477.7 5.98 5
  477.8 11.01 10
  477.9 18.52 18
  478.0 26.5 26
  478.1 32.36 32
  478.2 34.87 34
  478.3 34.02 33
  478.4 29.63 29
  478.5 21.65 21
  478.6 11.85 11
  478.7 3.67 3
//