ACCESSION: MSBNK-RIKEN_NPDepo-NGA00572
RECORD_TITLE: Speciosine; 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: 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$SPLASH: splash10-004i-0004900000-9cf8f211ef6691e1f2e7
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  371.4 1.57 1
  371.5 3.11 3
  371.6 5.59 5
  371.7 9.97 9
  371.8 17.2 17
  371.9 26.83 26
  372.0 36.5 36
  372.1 43.37 43
  372.2 45.78 45
  372.3 43.41 43
  372.4 36.28 36
  372.5 25.12 25
  372.6 12.74 12
  372.7 3.25 3
  477.2 0.45 0
  477.3 1.8 1
  477.4 4.15 4
  477.5 7.1 7
  477.6 10.91 10
  477.7 17.92 17
  477.8 31.3 31
  477.9 51.35 51
  478.0 73.42 73
  478.1 91.01 90
  478.2 100.0 99
  478.3 98.68 98
  478.4 85.53 85
  478.5 61.15 61
  478.6 32.18 32
  478.7 9.11 9
  478.8 0.0 0
//